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

C28H45N5O4 — CID 59542245

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

SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)CC)CC[C@H]2C(=O)NCCc1ccc(OC)cc1

InChIInChI=1S/C28H45N5O4/c1-5-23(29)26(34)31-25-20(16-18-32(3)6-2)9-10-21-11-14-24(33(21)28(25)36)27(35)30-17-15-19-7-12-22(37-4)13-8-19/h7-8,12-13,20-21,23-25H,5-6,9-11,14-18,29H2,1-4H3,(H,30,35)(H,31,34)/t20-,21+,23+,24+,25+/m1/s1

InChIKeyWQSCTQKTOJORIM-GPXHLONLSA-N

MW515.70 g/mol

LogP1.69

Rot. Bonds12

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

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59542245) has the molecular formula C28H45N5O4 and a molecular weight of 515.70 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID	59542245
Molecular Formula	C28H45N5O4
Molecular Weight	515.70 g/mol
Exact Mass	515.35
IUPAC Name	(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
SMILES	CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)CC)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
InChI	InChI=1S/C28H45N5O4/c1-5-23(29)26(34)31-25-20(16-18-32(3)6-2)9-10-21-11-14-24(33(21)28(25)36)27(35)30-17-15-19-7-12-22(37-4)13-8-19/h7-8,12-13,20-21,23-25H,5-6,9-11,14-18,29H2,1-4H3,(H,30,35)(H,31,34)/t20-,21+,23+,24+,25+/m1/s1
InChIKey	WQSCTQKTOJORIM-GPXHLONLSA-N
XLogP	1.69
TPSA	117.00 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide (CID 59542245) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-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)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)CC)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide?

The InChIKey is WQSCTQKTOJORIM-GPXHLONLSA-N. The full InChI is InChI=1S/C28H45N5O4/c1-5-23(29)26(34)31-25-20(16-18-32(3)6-2)9-10-21-11-14-24(33(21)28(25)36)27(35)30-17-15-19-7-12-22(37-4)13-8-19/h7-8,12-13,20-21,23-25H,5-6,9-11,14-18,29H2,1-4H3,(H,30,35)(H,31,34)/t20-,21+,23+,24+,25+/m1/s1.

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

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 515.70 g/mol, XLogP of 1.69, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-[2-[ethyl(methyl)amino]ethyl]-N-[2-(4-methoxyphenyl)ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 59542245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).