(3S)-7-(aminomethyl)-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

C30H41N5O4 — CID 71015024

IUPAC(3S)-7-(aminomethyl)-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(CCC1CN)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C30H41N5O4/c1-32-25(18-21-6-4-3-5-7-21)28(36)34-27-22(19-31)10-11-23-12-15-26(35(23)30(27)38)29(37)33-17-16-20-8-13-24(39-2)14-9-20/h3-9,13-14,22-23,25-27,32H,10-12,15-19,31H2,1-2H3,(H,33,37)(H,34,36)/t22?,23?,25?,26-,27?/m0/s1
InChIKeyXWKFDCMGHJYFAG-DDAVNBEXSA-N
MW535.69 g/mol
LogP1.40
Rot. Bonds11

About (3S)-7-(aminomethyl)-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)-7-(aminomethyl)-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 71015024) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is (3S)-7-(aminomethyl)-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)-7-(aminomethyl)-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 CID71015024
Molecular FormulaC30H41N5O4
Molecular Weight535.69 g/mol
Exact Mass535.32
IUPAC Name(3S)-7-(aminomethyl)-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(CCC1CN)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C30H41N5O4/c1-32-25(18-21-6-4-3-5-7-21)28(36)34-27-22(19-31)10-11-23-12-15-26(35(23)30(27)38)29(37)33-17-16-20-8-13-24(39-2)14-9-20/h3-9,13-14,22-23,25-27,32H,10-12,15-19,31H2,1-2H3,(H,33,37)(H,34,36)/t22?,23?,25?,26-,27?/m0/s1
InChIKeyXWKFDCMGHJYFAG-DDAVNBEXSA-N
XLogP1.40
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-7-(aminomethyl)-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)-7-(aminomethyl)-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)-7-(aminomethyl)-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 71015024) is (3S)-7-(aminomethyl)-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)-7-(aminomethyl)-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)-7-(aminomethyl)-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(CCC1CN)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of (3S)-7-(aminomethyl)-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 XWKFDCMGHJYFAG-DDAVNBEXSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-32-25(18-21-6-4-3-5-7-21)28(36)34-27-22(19-31)10-11-23-12-15-26(35(23)30(27)38)29(37)33-17-16-20-8-13-24(39-2)14-9-20/h3-9,13-14,22-23,25-27,32H,10-12,15-19,31H2,1-2H3,(H,33,37)(H,34,36)/t22?,23?,25?,26-,27?/m0/s1.
What are the key properties of (3S)-7-(aminomethyl)-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)-7-(aminomethyl)-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 535.69 g/mol, XLogP of 1.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(aminomethyl)-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 71015024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).