tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate

C41H53N5O6S2 — CID 58416940

IUPACtert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N5O6S2/c1-28(2)38-43-33(26-53-38)24-46(6)39(49)45-35(22-37(48)52-41(3,4)5)36(47)21-31(19-29-13-9-7-10-14-29)17-18-32(20-30-15-11-8-12-16-30)44-40(50)51-25-34-23-42-27-54-34/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49)
InChIKeyJEFQHZZWVDEDDJ-UHFFFAOYSA-N
MW776.04 g/mol
LogP8.10
Rot. Bonds19

About tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate

tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate (PubChem CID 58416940) has the molecular formula C41H53N5O6S2 and a molecular weight of 776.04 g/mol. Its IUPAC name is tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate.

Molecular Properties

Compound Nametert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate
PubChem CID58416940
Molecular FormulaC41H53N5O6S2
Molecular Weight776.04 g/mol
Exact Mass775.34
IUPAC Nametert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate
SMILESCC(C)c1nc(CN(C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N5O6S2/c1-28(2)38-43-33(26-53-38)24-46(6)39(49)45-35(22-37(48)52-41(3,4)5)36(47)21-31(19-29-13-9-7-10-14-29)17-18-32(20-30-15-11-8-12-16-30)44-40(50)51-25-34-23-42-27-54-34/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49)
InChIKeyJEFQHZZWVDEDDJ-UHFFFAOYSA-N
XLogP8.10
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,5S,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylundecan-2-yl]carbamate
CID 58416960
1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
CID 58416946
1,3-thiazol-5-ylmethyl N-[5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate
CID 159028111
1,3-thiazol-5-ylmethyl N-[(2S,5S,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyl-9-(3H-pyrrol-5-yl)nonan-2-yl]carbamate
CID 58416901
tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate
CID 126762092
1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,9-dioxo-1-phenyldecan-2-yl]carbamate
CID 58416888
1,3-thiazol-5-ylmethyl N-[(8S)-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-10-morpholin-4-yl-7-oxo-1-phenyldecan-2-yl]carbamate
CID 158110203
2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 134251350
1,3-thiazol-5-ylmethyl N-[(2R,5R,8S)-5-benzyl-9-(2,5-dioxoimidazolidin-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenylnonan-2-yl]carbamate
CID 158653531
1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate
CID 159560760
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721273
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate?
The IUPAC name of tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate (CID 58416940) is tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate.
What is the SMILES notation for tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate?
The canonical SMILES for tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate is CC(C)c1nc(CN(C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate?
The InChIKey is JEFQHZZWVDEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O6S2/c1-28(2)38-43-33(26-53-38)24-46(6)39(49)45-35(22-37(48)52-41(3,4)5)36(47)21-31(19-29-13-9-7-10-14-29)17-18-32(20-30-15-11-8-12-16-30)44-40(50)51-25-34-23-42-27-54-34/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49).
What are the key properties of tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate?
tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate has a molecular weight of 776.04 g/mol, XLogP of 8.10, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate is sourced from PubChem (CID 58416940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).