(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

C30H41N5O6 — CID 130291077

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(C(=O)N4CCC5OC(=O)C4[C@@H]5C)c3)N2C1=O
InChIInChI=1S/C30H41N5O6/c1-17-24-13-14-34(25(17)30(40)41-24)28(38)20-8-6-7-19(15-20)16-32-27(37)23-12-11-21-9-4-5-10-22(29(39)35(21)23)33-26(36)18(2)31-3/h6-8,15,17-18,21-25,31H,4-5,9-14,16H2,1-3H3,(H,32,37)(H,33,36)/t17-,18+,21+,22+,23+,24?,25?/m1/s1
InChIKeyRTOHIENCRXXFHE-RZGYRSDGSA-N
MW567.69 g/mol
LogP1.11
Rot. Bonds7

About (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

(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 (PubChem CID 130291077) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130291077
Molecular FormulaC30H41N5O6
Molecular Weight567.69 g/mol
Exact Mass567.31
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(C(=O)N4CCC5OC(=O)C4[C@@H]5C)c3)N2C1=O
InChIInChI=1S/C30H41N5O6/c1-17-24-13-14-34(25(17)30(40)41-24)28(38)20-8-6-7-19(15-20)16-32-27(37)23-12-11-21-9-4-5-10-22(29(39)35(21)23)33-26(36)18(2)31-3/h6-8,15,17-18,21-25,31H,4-5,9-14,16H2,1-3H3,(H,32,37)(H,33,36)/t17-,18+,21+,22+,23+,24?,25?/m1/s1
InChIKeyRTOHIENCRXXFHE-RZGYRSDGSA-N
XLogP1.11
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(C(=O)N4CCC5OC(=O)C4[C@@H]5C)c3)N2C1=O.
What is the InChIKey of (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?
The InChIKey is RTOHIENCRXXFHE-RZGYRSDGSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-17-24-13-14-34(25(17)30(40)41-24)28(38)20-8-6-7-19(15-20)16-32-27(37)23-12-11-21-9-4-5-10-22(29(39)35(21)23)33-26(36)18(2)31-3/h6-8,15,17-18,21-25,31H,4-5,9-14,16H2,1-3H3,(H,32,37)(H,33,36)/t17-,18+,21+,22+,23+,24?,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.69 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 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]-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 is sourced from PubChem (CID 130291077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).