(3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

C31H42N6O4S — CID 89188986

IUPAC(3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C31H42N6O4S/c1-33-25(18-21-6-4-3-5-7-21)28(38)36-27-22(19-35-31(32)42)10-11-23-12-15-26(37(23)30(27)40)29(39)34-17-16-20-8-13-24(41-2)14-9-20/h3-9,13-14,22-23,25-27,33H,10-12,15-19H2,1-2H3,(H,34,39)(H,36,38)(H3,32,35,42)/t22-,23?,25?,26+,27?/m1/s1
InChIKeyLXLDQJZURCTHBP-LZCXLDSHSA-N
MW594.78 g/mol
LogP1.27
Rot. Bonds12

About (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide

(3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 89188986) has the molecular formula C31H42N6O4S and a molecular weight of 594.78 g/mol. Its IUPAC name is (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID89188986
Molecular FormulaC31H42N6O4S
Molecular Weight594.78 g/mol
Exact Mass594.30
IUPAC Name(3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILESCNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C31H42N6O4S/c1-33-25(18-21-6-4-3-5-7-21)28(38)36-27-22(19-35-31(32)42)10-11-23-12-15-26(37(23)30(27)40)29(39)34-17-16-20-8-13-24(41-2)14-9-20/h3-9,13-14,22-23,25-27,33H,10-12,15-19H2,1-2H3,(H,34,39)(H,36,38)(H3,32,35,42)/t22-,23?,25?,26+,27?/m1/s1
InChIKeyLXLDQJZURCTHBP-LZCXLDSHSA-N
XLogP1.27
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 89188986) is (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CNC(Cc1ccccc1)C(=O)NC1C(=O)N2C(CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is LXLDQJZURCTHBP-LZCXLDSHSA-N. The full InChI is InChI=1S/C31H42N6O4S/c1-33-25(18-21-6-4-3-5-7-21)28(38)36-27-22(19-35-31(32)42)10-11-23-12-15-26(37(23)30(27)40)29(39)34-17-16-20-8-13-24(41-2)14-9-20/h3-9,13-14,22-23,25-27,33H,10-12,15-19H2,1-2H3,(H,34,39)(H,36,38)(H3,32,35,42)/t22-,23?,25?,26+,27?/m1/s1.
What are the key properties of (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?
(3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 594.78 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-7-[(carbamothioylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 89188986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).