1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C197H238N38O20S10 — CID 158842935

IUPAC1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CCn2cccc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCn2ccnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCn2cnnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2ccccn2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2cccnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C40H49N7O4S2.2C40H47N7O4S2.C39H48N8O4S2.C38H47N9O4S2/c1-29(2)38-43-34(27-52-38)25-46(3)39(49)45-36(18-21-47-19-10-11-20-47)37(48)42-32(22-30-12-6-4-7-13-30)16-17-33(23-31-14-8-5-9-15-31)44-40(50)51-26-35-24-41-28-53-35;1-28(2)38-44-34(26-52-38)24-47(3)39(49)46-36(22-31-16-10-11-19-42-31)37(48)43-32(20-29-12-6-4-7-13-29)17-18-33(21-30-14-8-5-9-15-30)45-40(50)51-25-35-23-41-27-53-35;1-28(2)38-44-34(26-52-38)24-47(3)39(49)46-36(21-31-15-10-18-41-22-31)37(48)43-32(19-29-11-6-4-7-12-29)16-17-33(20-30-13-8-5-9-14-30)45-40(50)51-25-35-23-42-27-53-35;1-28(2)37-43-33(25-52-37)23-46(3)38(49)45-35(16-18-47-19-17-40-26-47)36(48)42-31(20-29-10-6-4-7-11-29)14-15-32(21-30-12-8-5-9-13-30)44-39(50)51-24-34-22-41-27-53-34;1-27(2)36-43-32(23-52-36)21-46(3)37(49)45-34(16-17-47-24-40-41-25-47)35(48)42-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)44-38(50)51-22-33-20-39-26-53-33/h4-15,19-20,24,27-29,32-33,36H,16-18,21-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);4-16,19,23,26-28,32-33,36H,17-18,20-22,24-25H2,1-3H3,(H,43,48)(H,45,50)(H,46,49);4-15,18,22-23,26-28,32-33,36H,16-17,19-21,24-25H2,1-3H3,(H,43,48)(H,45,50)(H,46,49);4-13,17,19,22,25-28,31-32,35H,14-16,18,20-21,23-24H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);4-13,20,23-27,30-31,34H,14-19,21-22H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)
InChIKeyIYLXSVRCGQMNTJ-UHFFFAOYSA-N
MW3778.99 g/mol
LogP33.53
Rot. Bonds93

About 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 158842935) has the molecular formula C197H238N38O20S10 and a molecular weight of 3778.99 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID158842935
Molecular FormulaC197H238N38O20S10
Molecular Weight3778.99 g/mol
Exact Mass3775.60
IUPAC Name1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CCn2cccc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCn2ccnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCn2cnnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2ccccn2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2cccnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C40H49N7O4S2.2C40H47N7O4S2.C39H48N8O4S2.C38H47N9O4S2/c1-29(2)38-43-34(27-52-38)25-46(3)39(49)45-36(18-21-47-19-10-11-20-47)37(48)42-32(22-30-12-6-4-7-13-30)16-17-33(23-31-14-8-5-9-15-31)44-40(50)51-26-35-24-41-28-53-35;1-28(2)38-44-34(26-52-38)24-47(3)39(49)46-36(22-31-16-10-11-19-42-31)37(48)43-32(20-29-12-6-4-7-13-29)17-18-33(21-30-14-8-5-9-15-30)45-40(50)51-25-35-23-41-27-53-35;1-28(2)38-44-34(26-52-38)24-47(3)39(49)46-36(21-31-15-10-18-41-22-31)37(48)43-32(19-29-11-6-4-7-12-29)16-17-33(20-30-13-8-5-9-14-30)45-40(50)51-25-35-23-42-27-53-35;1-28(2)37-43-33(25-52-37)23-46(3)38(49)45-35(16-18-47-19-17-40-26-47)36(48)42-31(20-29-10-6-4-7-11-29)14-15-32(21-30-12-8-5-9-13-30)44-39(50)51-24-34-22-41-27-53-34;1-27(2)36-43-32(23-52-36)21-46(3)37(49)45-34(16-17-47-24-40-41-25-47)35(48)42-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)44-38(50)51-22-33-20-39-26-53-33/h4-15,19-20,24,27-29,32-33,36H,16-18,21-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);4-16,19,23,26-28,32-33,36H,17-18,20-22,24-25H2,1-3H3,(H,43,48)(H,45,50)(H,46,49);4-15,18,22-23,26-28,32-33,36H,16-17,19-21,24-25H2,1-3H3,(H,43,48)(H,45,50)(H,46,49);4-13,17,19,22,25-28,31-32,35H,14-16,18,20-21,23-24H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);4-13,20,23-27,30-31,34H,14-19,21-22H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)
InChIKeyIYLXSVRCGQMNTJ-UHFFFAOYSA-N
XLogP33.53
TPSA706.99 Ų
H-Bond Donors15
H-Bond Acceptors48
Rotatable Bonds93
Heavy Atoms265
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003778.99
LogP ≤ 533.53
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 158842935) is 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCn2cccc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCn2ccnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCn2cnnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2ccccn2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2cccnc2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is IYLXSVRCGQMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7O4S2.2C40H47N7O4S2.C39H48N8O4S2.C38H47N9O4S2/c1-29(2)38-43-34(27-52-38)25-46(3)39(49)45-36(18-21-47-19-10-11-20-47)37(48)42-32(22-30-12-6-4-7-13-30)16-17-33(23-31-14-8-5-9-15-31)44-40(50)51-26-35-24-41-28-53-35;1-28(2)38-44-34(26-52-38)24-47(3)39(49)46-36(22-31-16-10-11-19-42-31)37(48)43-32(20-29-12-6-4-7-13-29)17-18-33(21-30-14-8-5-9-15-30)45-40(50)51-25-35-23-41-27-53-35;1-28(2)38-44-34(26-52-38)24-47(3)39(49)46-36(21-31-15-10-18-41-22-31)37(48)43-32(19-29-11-6-4-7-12-29)16-17-33(20-30-13-8-5-9-14-30)45-40(50)51-25-35-23-42-27-53-35;1-28(2)37-43-33(25-52-37)23-46(3)38(49)45-35(16-18-47-19-17-40-26-47)36(48)42-31(20-29-10-6-4-7-11-29)14-15-32(21-30-12-8-5-9-13-30)44-39(50)51-24-34-22-41-27-53-34;1-27(2)36-43-32(23-52-36)21-46(3)37(49)45-34(16-17-47-24-40-41-25-47)35(48)42-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)44-38(50)51-22-33-20-39-26-53-33/h4-15,19-20,24,27-29,32-33,36H,16-18,21-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);4-16,19,23,26-28,32-33,36H,17-18,20-22,24-25H2,1-3H3,(H,43,48)(H,45,50)(H,46,49);4-15,18,22-23,26-28,32-33,36H,16-17,19-21,24-25H2,1-3H3,(H,43,48)(H,45,50)(H,46,49);4-13,17,19,22,25-28,31-32,35H,14-16,18,20-21,23-24H2,1-3H3,(H,42,48)(H,44,50)(H,45,49);4-13,20,23-27,30-31,34H,14-19,21-22H2,1-3H3,(H,42,48)(H,44,50)(H,45,49).
What are the key properties of 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 3778.99 g/mol, XLogP of 33.53, 93 rotatable bonds, 15 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[5-[[4-imidazol-1-yl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-pyrrol-1-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-(1,2,4-triazol-4-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 158842935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).