(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid

C24H35N5O5 — CID 146026932

IUPAC(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCN[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.O=CO
InChIInChI=1S/C23H33N5O3.CH2O2/c1-14(24-2)21(29)27-18-12-13-25-20-11-10-19(28(20)23(18)31)22(30)26-17-9-5-7-15-6-3-4-8-16(15)17;2-1-3/h3-4,6,8,14,17-20,24-25H,5,7,9-13H2,1-2H3,(H,26,30)(H,27,29);1H,(H,2,3)/t14-,17+,18-,19?,20+;/m0./s1
InChIKeyKHQNPXOFJUTKOO-WKWDDOBYSA-N
MW473.57 g/mol
LogP0.28
Rot. Bonds5

About (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid

(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid (PubChem CID 146026932) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid.

Molecular Properties

Compound Name(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
PubChem CID146026932
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CCN[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.O=CO
InChIInChI=1S/C23H33N5O3.CH2O2/c1-14(24-2)21(29)27-18-12-13-25-20-11-10-19(28(20)23(18)31)22(30)26-17-9-5-7-15-6-3-4-8-16(15)17;2-1-3/h3-4,6,8,14,17-20,24-25H,5,7,9-13H2,1-2H3,(H,26,30)(H,27,29);1H,(H,2,3)/t14-,17+,18-,19?,20+;/m0./s1
InChIKeyKHQNPXOFJUTKOO-WKWDDOBYSA-N
XLogP0.28
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid with MolForge

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Related Compounds

5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 159254340
formic acid;(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxamide
CID 146026924
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 59415599
(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 146026949
(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
(3S,6S,9S,10aR)-9-[4-[[1-[(3S,6S,9S,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 59705692
(3S,6S,9R,10aR)-9-[4-[[1-[(3S,6S,9R,10aR)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-9-yl]triazol-4-yl]methoxymethyl]triazol-1-yl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 59705665
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidin-3-yl]propanamide
CID 59415482
2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]piperidin-3-yl]propanamide
CID 68760408
(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid?
The IUPAC name of (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid (CID 146026932) is (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid.
What is the SMILES notation for (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid?
The canonical SMILES for (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid is CN[C@@H](C)C(=O)N[C@H]1CCN[C@H]2CCC(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.O=CO.
What is the InChIKey of (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid?
The InChIKey is KHQNPXOFJUTKOO-WKWDDOBYSA-N. The full InChI is InChI=1S/C23H33N5O3.CH2O2/c1-14(24-2)21(29)27-18-12-13-25-20-11-10-19(28(20)23(18)31)22(30)26-17-9-5-7-15-6-3-4-8-16(15)17;2-1-3/h3-4,6,8,14,17-20,24-25H,5,7,9-13H2,1-2H3,(H,26,30)(H,27,29);1H,(H,2,3)/t14-,17+,18-,19?,20+;/m0./s1.
What are the key properties of (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid?
(4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid has a molecular weight of 473.57 g/mol, XLogP of 0.28, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,3,4,7,8,9,9a-octahydropyrrolo[1,2-a][1,3]diazepine-7-carboxamide;formic acid is sourced from PubChem (CID 146026932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).