(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide

C24H31N5O3 — CID 90201999

IUPAC(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCNC2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
InChIInChI=1S/C24H31N5O3/c1-15(25-2)22(30)28-19-11-6-14-26-21-13-12-20(29(21)24(19)32)23(31)27-18-10-5-8-16-7-3-4-9-17(16)18/h3-5,7-10,15,19-21,25-26H,6,11-14H2,1-2H3,(H,27,31)(H,28,30)/t15-,19-,20?,21?/m0/s1
InChIKeySGCOICSZDJXTOO-SGRCFUTNSA-N
MW437.54 g/mol
LogP1.57
Rot. Bonds5

About (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide

(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide (PubChem CID 90201999) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
PubChem CID90201999
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCNC2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
InChIInChI=1S/C24H31N5O3/c1-15(25-2)22(30)28-19-11-6-14-26-21-13-12-20(29(21)24(19)32)23(31)27-18-10-5-8-16-7-3-4-9-17(16)18/h3-5,7-10,15,19-21,25-26H,6,11-14H2,1-2H3,(H,27,31)(H,28,30)/t15-,19-,20?,21?/m0/s1
InChIKeySGCOICSZDJXTOO-SGRCFUTNSA-N
XLogP1.57
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide with MolForge

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Related Compounds

(9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 126712377
(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146699407
tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-(naphthalen-1-ylcarbamoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118477064
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(8aS)-N-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712402
(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide
CID 90201939
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
(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,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
(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-[[(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The IUPAC name of (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide (CID 90201999) is (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide.
What is the SMILES notation for (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The canonical SMILES for (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCCNC2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O.
What is the InChIKey of (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
The InChIKey is SGCOICSZDJXTOO-SGRCFUTNSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-15(25-2)22(30)28-19-11-6-14-26-21-13-12-20(29(21)24(19)32)23(31)27-18-10-5-8-16-7-3-4-9-17(16)18/h3-5,7-10,15,19-21,25-26H,6,11-14H2,1-2H3,(H,27,31)(H,28,30)/t15-,19-,20?,21?/m0/s1.
What are the key properties of (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide?
(5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide is sourced from PubChem (CID 90201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).