(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C32H45N5O6 — CID 58491495

IUPAC(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-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)NCc3cccc(NC(=O)C45CC[C@](C)(C(=O)O4)C5(C)C)c3)N2C1=O
InChIInChI=1S/C32H45N5O6/c1-19(33-5)25(38)36-23-12-7-6-11-22-13-14-24(37(22)27(23)40)26(39)34-18-20-9-8-10-21(17-20)35-28(41)32-16-15-31(4,29(42)43-32)30(32,2)3/h8-10,17,19,22-24,33H,6-7,11-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,38)/t19-,22-,23-,24-,31+,32?/m0/s1
InChIKeyJBRNSUZCYABYGY-IRHHBHPZSA-N
MW595.74 g/mol
LogP2.39
Rot. Bonds8

About (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 58491495) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID58491495
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Name(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-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)NCc3cccc(NC(=O)C45CC[C@](C)(C(=O)O4)C5(C)C)c3)N2C1=O
InChIInChI=1S/C32H45N5O6/c1-19(33-5)25(38)36-23-12-7-6-11-22-13-14-24(37(22)27(23)40)26(39)34-18-20-9-8-10-21(17-20)35-28(41)32-16-15-31(4,29(42)43-32)30(32,2)3/h8-10,17,19,22-24,33H,6-7,11-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,38)/t19-,22-,23-,24-,31+,32?/m0/s1
InChIKeyJBRNSUZCYABYGY-IRHHBHPZSA-N
XLogP2.39
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 58491495) is (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-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)NCc3cccc(NC(=O)C45CC[C@](C)(C(=O)O4)C5(C)C)c3)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is JBRNSUZCYABYGY-IRHHBHPZSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-19(33-5)25(38)36-23-12-7-6-11-22-13-14-24(37(22)27(23)40)26(39)34-18-20-9-8-10-21(17-20)35-28(41)32-16-15-31(4,29(42)43-32)30(32,2)3/h8-10,17,19,22-24,33H,6-7,11-16,18H2,1-5H3,(H,34,39)(H,35,41)(H,36,38)/t19-,22-,23-,24-,31+,32?/m0/s1.
What are the key properties of (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 595.74 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 58491495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).