3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid

C40H50N8O11 — CID 174675017

IUPAC3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(C(CCCN=C(N)N)C(=O)NCC(=O)N(Cc1ccccc1)C(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C40H50N8O11/c1-40(2,3)59-39(55)47(48(56)57)31(20-13-21-43-38(41)42)35(52)44-24-33(49)46(25-28-16-9-5-10-17-28)32(23-34(50)51)36(53)45-30(22-27-14-7-4-8-15-27)37(54)58-26-29-18-11-6-12-19-29/h4-12,14-19,30-32H,13,20-26H2,1-3H3,(H,44,52)(H,45,53)(H,50,51)(H4,41,42,43)
InChIKeyFXTRSVHOTCBGDY-UHFFFAOYSA-N
MW818.89 g/mol
LogP2.30
Rot. Bonds21

About 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid

3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid (PubChem CID 174675017) has the molecular formula C40H50N8O11 and a molecular weight of 818.89 g/mol. Its IUPAC name is 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
PubChem CID174675017
Molecular FormulaC40H50N8O11
Molecular Weight818.89 g/mol
Exact Mass818.36
IUPAC Name3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(C(CCCN=C(N)N)C(=O)NCC(=O)N(Cc1ccccc1)C(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C40H50N8O11/c1-40(2,3)59-39(55)47(48(56)57)31(20-13-21-43-38(41)42)35(52)44-24-33(49)46(25-28-16-9-5-10-17-28)32(23-34(50)51)36(53)45-30(22-27-14-7-4-8-15-27)37(54)58-26-29-18-11-6-12-19-29/h4-12,14-19,30-32H,13,20-26H2,1-3H3,(H,44,52)(H,45,53)(H,50,51)(H4,41,42,43)
InChIKeyFXTRSVHOTCBGDY-UHFFFAOYSA-N
XLogP2.30
TPSA279.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.89
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid with MolForge

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Related Compounds

2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70585023
(2R)-5-(diaminomethylideneamino)-2-[nitro(phenylmethoxycarbonyl)amino]pentanoic acid
CID 92977571
benzyl (2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoate
CID 10573727
benzyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 151841402
(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 131721100
methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
CID 22804618
ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 21155720
2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid
CID 54211311
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride
CID 42605389
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
CID 54545009

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid?
The IUPAC name of 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid (CID 174675017) is 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid is CC(C)(C)OC(=O)N(C(CCCN=C(N)N)C(=O)NCC(=O)N(Cc1ccccc1)C(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid?
The InChIKey is FXTRSVHOTCBGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O11/c1-40(2,3)59-39(55)47(48(56)57)31(20-13-21-43-38(41)42)35(52)44-24-33(49)46(25-28-16-9-5-10-17-28)32(23-34(50)51)36(53)45-30(22-27-14-7-4-8-15-27)37(54)58-26-29-18-11-6-12-19-29/h4-12,14-19,30-32H,13,20-26H2,1-3H3,(H,44,52)(H,45,53)(H,50,51)(H4,41,42,43).
What are the key properties of 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid?
3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid has a molecular weight of 818.89 g/mol, XLogP of 2.30, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid is sourced from PubChem (CID 174675017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).