(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

C22H34N4O3 — CID 59207961

IUPAC(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2[C@@H]1O
InChIInChI=1S/C22H34N4O3/c1-3-17(23-2)20(27)25-18-11-7-10-16-12-13-19(26(16)22(18)29)21(28)24-14-15-8-5-4-6-9-15/h4-6,8-9,16-19,22-23,29H,3,7,10-14H2,1-2H3,(H,24,28)(H,25,27)/t16-,17-,18-,19-,22+/m0/s1
InChIKeyRGDCZZNAFRJGQX-ZLGIVVLRSA-N
MW402.54 g/mol
LogP1.12
Rot. Bonds7

About (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 59207961) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID59207961
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2[C@@H]1O
InChIInChI=1S/C22H34N4O3/c1-3-17(23-2)20(27)25-18-11-7-10-16-12-13-19(26(16)22(18)29)21(28)24-14-15-8-5-4-6-9-15/h4-6,8-9,16-19,22-23,29H,3,7,10-14H2,1-2H3,(H,24,28)(H,25,27)/t16-,17-,18-,19-,22+/m0/s1
InChIKeyRGDCZZNAFRJGQX-ZLGIVVLRSA-N
XLogP1.12
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

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CID 91470748
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride
CID 162332285
(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
CID 44590212
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CID 70900701
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(3S,6S,9aS)-N-benzyl-6-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900699
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CID 730128
(3S,6S,7R,9aS)-N-[(1S)-2-[4-[4-[4-[[(2S)-2-[[(3S,6S,7R,9aS)-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-2-phenylacetyl]amino]butyl]cyclohexyl]butylamino]-2-oxo-1-phenylethyl]-7-[(benzylamino)methyl]-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 122661529
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
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CID 126712402

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 59207961) is (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide is CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2[C@@H]1O.
What is the InChIKey of (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is RGDCZZNAFRJGQX-ZLGIVVLRSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-17(23-2)20(27)25-18-11-7-10-16-12-13-19(26(16)22(18)29)21(28)24-14-15-8-5-4-6-9-15/h4-6,8-9,16-19,22-23,29H,3,7,10-14H2,1-2H3,(H,24,28)(H,25,27)/t16-,17-,18-,19-,22+/m0/s1.
What are the key properties of (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide?
(3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S,9aS)-N-benzyl-5-hydroxy-6-[[(2S)-2-(methylamino)butanoyl]amino]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 59207961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).