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

C39H47N7O6S2 — CID 158653531

IUPAC1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC2NC(=O)NC2=O)C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H47N7O6S2/c1-25(2)36-41-30(23-53-36)21-46(3)38(50)44-32(19-33-35(48)45-37(49)43-33)34(47)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)42-39(51)52-22-31-20-40-24-54-31/h4-13,20,23-25,28-29,32-33H,14-19,21-22H2,1-3H3,(H,42,51)(H,44,50)(H2,43,45,48,49)/t28?,29-,32+,33?/m1/s1
InChIKeyHASWSONYZAUVJO-KPHMIXNFSA-N
MW773.98 g/mol
LogP5.97
Rot. Bonds19

About 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

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 (PubChem CID 158653531) has the molecular formula C39H47N7O6S2 and a molecular weight of 773.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID158653531
Molecular FormulaC39H47N7O6S2
Molecular Weight773.98 g/mol
Exact Mass773.30
IUPAC Name1,3-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
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC2NC(=O)NC2=O)C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C39H47N7O6S2/c1-25(2)36-41-30(23-53-36)21-46(3)38(50)44-32(19-33-35(48)45-37(49)43-33)34(47)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)42-39(51)52-22-31-20-40-24-54-31/h4-13,20,23-25,28-29,32-33H,14-19,21-22H2,1-3H3,(H,42,51)(H,44,50)(H2,43,45,48,49)/t28?,29-,32+,33?/m1/s1
InChIKeyHASWSONYZAUVJO-KPHMIXNFSA-N
XLogP5.97
TPSA171.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 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-[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
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721272
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc(CN(C)C(=O)N[C@@H](CC2NC(=O)NC2=O)C(=O)CC(CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 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?
The InChIKey is HASWSONYZAUVJO-KPHMIXNFSA-N. The full InChI is InChI=1S/C39H47N7O6S2/c1-25(2)36-41-30(23-53-36)21-46(3)38(50)44-32(19-33-35(48)45-37(49)43-33)34(47)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)42-39(51)52-22-31-20-40-24-54-31/h4-13,20,23-25,28-29,32-33H,14-19,21-22H2,1-3H3,(H,42,51)(H,44,50)(H2,43,45,48,49)/t28?,29-,32+,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 773.98 g/mol, XLogP of 5.97, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158653531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).