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

C35H50N6O5 — CID 59542133

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

(3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542133) has the molecular formula C35H50N6O5 and a molecular weight of 634.82 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• PubChem CID: 59542133
• Molecular Formula: C35H50N6O5
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.38
• IUPAC Name: (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)NC(C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C35H50N6O5/c1-35(2,3)40-34(45)38-22-25-13-14-26-15-18-29(32(43)37-20-19-23-11-16-27(46-5)17-12-23)41(26)33(44)30(25)39-31(42)28(36-4)21-24-9-7-6-8-10-24/h6-12,16-17,25-26,28-30,36H,13-15,18-22H2,1-5H3,(H,37,43)(H,39,42)(H2,38,40,45)/t25-,26+,28-,29+,30+/m1/s1
• InChIKey: GVSCKNXQVGYJKF-XMHIYREPSA-N
• XLogP: 2.54
• TPSA: 140.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542133) is (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)NC(C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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 GVSCKNXQVGYJKF-XMHIYREPSA-N. The full InChI is InChI=1S/C35H50N6O5/c1-35(2,3)40-34(45)38-22-25-13-14-26-15-18-29(32(43)37-20-19-23-11-16-27(46-5)17-12-23)41(26)33(44)30(25)39-31(42)28(36-4)21-24-9-7-6-8-10-24/h6-12,16-17,25-26,28-30,36H,13-15,18-22H2,1-5H3,(H,37,43)(H,39,42)(H2,38,40,45)/t25-,26+,28-,29+,30+/m1/s1.

What are the key properties of (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

(3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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 634.82 g/mol, XLogP of 2.54, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-7-[(tert-butylcarbamoylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]-6-[[(2R)-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 59542133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).