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

C28H39N5O6 — CID 175837387

IUPAC6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]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)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)NC[C@H]4CCC(=O)O4)c3)N2C1=O
InChIInChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-22-9-4-3-8-20-10-12-23(33(20)28(22)38)27(37)30-15-18-6-5-7-19(14-18)26(36)31-16-21-11-13-24(34)39-21/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)/t17-,20?,21+,22?,23?/m0/s1
InChIKeyRCHZZLBFGFNNGU-OBJJYFTJSA-N
MW541.65 g/mol
LogP0.76
Rot. Bonds9

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

6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 175837387) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID175837387
Molecular FormulaC28H39N5O6
Molecular Weight541.65 g/mol
Exact Mass541.29
IUPAC Name6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]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)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)NC[C@H]4CCC(=O)O4)c3)N2C1=O
InChIInChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-22-9-4-3-8-20-10-12-23(33(20)28(22)38)27(37)30-15-18-6-5-7-19(14-18)26(36)31-16-21-11-13-24(34)39-21/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)/t17-,20?,21+,22?,23?/m0/s1
InChIKeyRCHZZLBFGFNNGU-OBJJYFTJSA-N
XLogP0.76
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]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 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 175837387) is 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]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 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]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)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)NC[C@H]4CCC(=O)O4)c3)N2C1=O.
What is the InChIKey of 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is RCHZZLBFGFNNGU-OBJJYFTJSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-22-9-4-3-8-20-10-12-23(33(20)28(22)38)27(37)30-15-18-6-5-7-19(14-18)26(36)31-16-21-11-13-24(34)39-21/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)/t17-,20?,21+,22?,23?/m0/s1.
What are the key properties of 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxooxolan-2-yl]methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 175837387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).