(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C33H43N5O4 — CID 46929440

IUPAC(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-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]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C33H43N5O4/c1-21(34-2)31(40)37-28-17-15-24(35-30(39)19-22-9-4-3-5-10-22)20-25-16-18-29(38(25)33(28)42)32(41)36-27-14-8-12-23-11-6-7-13-26(23)27/h3-7,9-11,13,21,24-25,27-29,34H,8,12,14-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t21-,24+,25+,27+,28-,29-/m0/s1
InChIKeyBOOCCBUATVVXCL-FCHANPDASA-N
MW573.74 g/mol
LogP2.54
Rot. Bonds8

About (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 46929440) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID46929440
Molecular FormulaC33H43N5O4
Molecular Weight573.74 g/mol
Exact Mass573.33
IUPAC Name(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-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]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C33H43N5O4/c1-21(34-2)31(40)37-28-17-15-24(35-30(39)19-22-9-4-3-5-10-22)20-25-16-18-29(38(25)33(28)42)32(41)36-27-14-8-12-23-11-6-7-13-26(23)27/h3-7,9-11,13,21,24-25,27-29,34H,8,12,14-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t21-,24+,25+,27+,28-,29-/m0/s1
InChIKeyBOOCCBUATVVXCL-FCHANPDASA-N
XLogP2.54
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 46929440) is (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-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,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-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]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is BOOCCBUATVVXCL-FCHANPDASA-N. The full InChI is InChI=1S/C33H43N5O4/c1-21(34-2)31(40)37-28-17-15-24(35-30(39)19-22-9-4-3-5-10-22)20-25-16-18-29(38(25)33(28)42)32(41)36-27-14-8-12-23-11-6-7-13-26(23)27/h3-7,9-11,13,21,24-25,27-29,34H,8,12,14-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t21-,24+,25+,27+,28-,29-/m0/s1.
What are the key properties of (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 573.74 g/mol, XLogP of 2.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-9-[(2-phenylacetyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 46929440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).