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

C40H48N6O4S2 — CID 58416901

IUPAC1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC2=CCC=N2)C(=O)CC(CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C40H48N6O4S2/c1-28(2)38-43-34(26-51-38)24-46(3)39(48)45-36(22-32-15-10-18-42-32)37(47)21-31(19-29-11-6-4-7-12-29)16-17-33(20-30-13-8-5-9-14-30)44-40(49)50-25-35-23-41-27-52-35/h4-9,11-15,18,23,26-28,31,33,36H,10,16-17,19-22,24-25H2,1-3H3,(H,44,49)(H,45,48)/t31?,33-,36-/m0/s1
InChIKeyWXMDHEYEQGTLLA-YAUPRBNUSA-N
MW741.00 g/mol
LogP8.12
Rot. Bonds19

About 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

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 (PubChem CID 58416901) has the molecular formula C40H48N6O4S2 and a molecular weight of 741.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID58416901
Molecular FormulaC40H48N6O4S2
Molecular Weight741.00 g/mol
Exact Mass740.32
IUPAC Name1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC2=CCC=N2)C(=O)CC(CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C40H48N6O4S2/c1-28(2)38-43-34(26-51-38)24-46(3)39(48)45-36(22-32-15-10-18-42-32)37(47)21-31(19-29-11-6-4-7-12-29)16-17-33(20-30-13-8-5-9-14-30)44-40(49)50-25-35-23-41-27-52-35/h4-9,11-15,18,23,26-28,31,33,36H,10,16-17,19-22,24-25H2,1-3H3,(H,44,49)(H,45,48)/t31?,33-,36-/m0/s1
InChIKeyWXMDHEYEQGTLLA-YAUPRBNUSA-N
XLogP8.12
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.00
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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-phenyl-9-pyridin-2-ylnonan-2-yl]carbamate
CID 159028111
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
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
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
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-5-amino-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-5-oxopentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 134251352
CID 160804017
CID 160804017
1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-pyrazol-1-ylpropanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59414281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(CN(C)C(=O)N[C@@H](CC2=CCC=N2)C(=O)CC(CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 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?
The InChIKey is WXMDHEYEQGTLLA-YAUPRBNUSA-N. The full InChI is InChI=1S/C40H48N6O4S2/c1-28(2)38-43-34(26-51-38)24-46(3)39(48)45-36(22-32-15-10-18-42-32)37(47)21-31(19-29-11-6-4-7-12-29)16-17-33(20-30-13-8-5-9-14-30)44-40(49)50-25-35-23-41-27-52-35/h4-9,11-15,18,23,26-28,31,33,36H,10,16-17,19-22,24-25H2,1-3H3,(H,44,49)(H,45,48)/t31?,33-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 741.00 g/mol, XLogP of 8.12, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58416901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).