(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C24H34N4O3 — CID 25138071

IUPAC(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
InChIInChI=1S/C24H34N4O3/c1-15(25-2)22(29)27-20-10-6-4-8-17-12-14-21(28(17)24(20)31)23(30)26-19-13-11-16-7-3-5-9-18(16)19/h3,5,7,9,15,17,19-21,25H,4,6,8,10-14H2,1-2H3,(H,26,30)(H,27,29)/t15-,17-,19+,20-,21-/m0/s1
InChIKeyNZBNCCVQVQBULF-VPOJOSCRSA-N
MW426.56 g/mol
LogP1.82
Rot. Bonds5

About (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 25138071) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID25138071
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O
InChIInChI=1S/C24H34N4O3/c1-15(25-2)22(29)27-20-10-6-4-8-17-12-14-21(28(17)24(20)31)23(30)26-19-13-11-16-7-3-5-9-18(16)19/h3,5,7,9,15,17,19-21,25H,4,6,8,10-14H2,1-2H3,(H,26,30)(H,27,29)/t15-,17-,19+,20-,21-/m0/s1
InChIKeyNZBNCCVQVQBULF-VPOJOSCRSA-N
XLogP1.82
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 25138071) is (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCc4ccccc43)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is NZBNCCVQVQBULF-VPOJOSCRSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-15(25-2)22(29)27-20-10-6-4-8-17-12-14-21(28(17)24(20)31)23(30)26-19-13-11-16-7-3-5-9-18(16)19/h3,5,7,9,15,17,19-21,25H,4,6,8,10-14H2,1-2H3,(H,26,30)(H,27,29)/t15-,17-,19+,20-,21-/m0/s1.
What are the key properties of (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 25138071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).