N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide

C24H29N9O5 — CID 139821742

IUPACN-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide
SMILESNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H29N9O5/c25-23(32-33(37)38)27-11-3-6-20(31-21(34)18-14-28-19-5-2-1-4-17(18)19)22(35)29-12-15-7-9-16(10-8-15)13-30-24(26)36/h1-2,4-5,7-10,14,20,28H,3,6,11-13H2,(H,29,35)(H,31,34)(H3,25,27,32)(H3,26,30,36)/t20-/m1/s1
InChIKeyNHDIIVWSGRTROC-HXUWFJFHSA-N
MW523.55 g/mol
LogP0.63
Rot. Bonds12

About N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide

N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide (PubChem CID 139821742) has the molecular formula C24H29N9O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide
PubChem CID139821742
Molecular FormulaC24H29N9O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC NameN-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide
SMILESNC(=O)NCc1ccc(CNC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C24H29N9O5/c25-23(32-33(37)38)27-11-3-6-20(31-21(34)18-14-28-19-5-2-1-4-17(18)19)22(35)29-12-15-7-9-16(10-8-15)13-30-24(26)36/h1-2,4-5,7-10,14,20,28H,3,6,11-13H2,(H,29,35)(H,31,34)(H3,25,27,32)(H3,26,30,36)/t20-/m1/s1
InChIKeyNHDIIVWSGRTROC-HXUWFJFHSA-N
XLogP0.63
TPSA222.66 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 50.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
CID 139821734
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
CID 139693131
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
N-[(2R)-1-amino-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-1H-indole-3-carboxamide
CID 54489958
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
CID 24702715
(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[4-[3-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]propylamino]butyl]-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 11083530
5-(benzhydrylamino)-4-(1H-indole-3-carbonylamino)-5-oxopentanoic acid
CID 67946126
(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
CID 173193466
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
tert-butyl N-[(2R)-1-[[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]carbamate
CID 173193455
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide (CID 139821742) is N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide is NC(=O)NCc1ccc(CNC(=O)[C@@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide?
The InChIKey is NHDIIVWSGRTROC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N9O5/c25-23(32-33(37)38)27-11-3-6-20(31-21(34)18-14-28-19-5-2-1-4-17(18)19)22(35)29-12-15-7-9-16(10-8-15)13-30-24(26)36/h1-2,4-5,7-10,14,20,28H,3,6,11-13H2,(H,29,35)(H,31,34)(H3,25,27,32)(H3,26,30,36)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide?
N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 0.63, 12 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-5-[(N'-nitrocarbamimidoyl)amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 139821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).