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

C28H39N5O6 — CID 130291910

IUPAC(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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]1CCCCC2CC[C@@H](C(=O)NCc3cccc(NC(=O)C4CCCC(=O)O4)c3)N2C1=O
InChIInChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-21-10-4-3-9-20-13-14-22(33(20)28(21)38)26(36)30-16-18-7-5-8-19(15-18)31-27(37)23-11-6-12-24(34)39-23/h5,7-8,15,17,20-23,29H,3-4,6,9-14,16H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t17-,20?,21-,22-,23?/m0/s1
InChIKeyAXGZLZYXRBFZDW-OANJXXJNSA-N
MW541.65 g/mol
LogP1.36
Rot. Bonds8

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

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 130291910) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID130291910
Molecular FormulaC28H39N5O6
Molecular Weight541.65 g/mol
Exact Mass541.29
IUPAC Name(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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]1CCCCC2CC[C@@H](C(=O)NCc3cccc(NC(=O)C4CCCC(=O)O4)c3)N2C1=O
InChIInChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-21-10-4-3-9-20-13-14-22(33(20)28(21)38)26(36)30-16-18-7-5-8-19(15-18)31-27(37)23-11-6-12-24(34)39-23/h5,7-8,15,17,20-23,29H,3-4,6,9-14,16H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t17-,20?,21-,22-,23?/m0/s1
InChIKeyAXGZLZYXRBFZDW-OANJXXJNSA-N
XLogP1.36
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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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Related Compounds

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2S)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291044
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[[(2S)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837381
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 66993255
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 163541481
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-(3-methylbut-2-enoylamino)phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291072
(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 87224584
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
6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(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 77246787
methyl 3-[[[(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]methyl]benzoate
CID 130291000
6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-(7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-2-carbonyl)phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 175837382
[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 66993660
(3S,6S,10aS)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[3-[(8S)-8-methyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-2-carbonyl]phenyl]methyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 130291077

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 130291910) is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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]1CCCCC2CC[C@@H](C(=O)NCc3cccc(NC(=O)C4CCCC(=O)O4)c3)N2C1=O.
What is the InChIKey of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is AXGZLZYXRBFZDW-OANJXXJNSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-21-10-4-3-9-20-13-14-22(33(20)28(21)38)26(36)30-16-18-7-5-8-19(15-18)31-27(37)23-11-6-12-24(34)39-23/h5,7-8,15,17,20-23,29H,3-4,6,9-14,16H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t17-,20?,21-,22-,23?/m0/s1.
What are the key properties of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-carbonyl)amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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 541.65 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[(6-oxooxane-2-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 130291910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).