5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C33H42N6O13 — CID 139266792

IUPAC5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)O
InChIInChI=1S/C33H42N6O13/c1-4-18(2)27(38-33(49)52-17-20-8-6-5-7-9-20)31(47)35-23(14-15-25(41)42)29(45)37-28(19(3)40)32(48)36-24(16-26(43)44)30(46)34-21-10-12-22(13-11-21)39(50)51/h5-13,18-19,23-24,27-28,40H,4,14-17H2,1-3H3,(H,34,46)(H,35,47)(H,36,48)(H,37,45)(H,38,49)(H,41,42)(H,43,44)
InChIKeySGGFNVIWEQWDEP-UHFFFAOYSA-N
MW730.73 g/mol
LogP1.05
Rot. Bonds20

About 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 139266792) has the molecular formula C33H42N6O13 and a molecular weight of 730.73 g/mol. Its IUPAC name is 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID139266792
Molecular FormulaC33H42N6O13
Molecular Weight730.73 g/mol
Exact Mass730.28
IUPAC Name5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)O
InChIInChI=1S/C33H42N6O13/c1-4-18(2)27(38-33(49)52-17-20-8-6-5-7-9-20)31(47)35-23(14-15-25(41)42)29(45)37-28(19(3)40)32(48)36-24(16-26(43)44)30(46)34-21-10-12-22(13-11-21)39(50)51/h5-13,18-19,23-24,27-28,40H,4,14-17H2,1-3H3,(H,34,46)(H,35,47)(H,36,48)(H,37,45)(H,38,49)(H,41,42)(H,43,44)
InChIKeySGGFNVIWEQWDEP-UHFFFAOYSA-N
XLogP1.05
TPSA292.70 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.73
LogP ≤ 51.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 177415879
5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 134692554
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
(4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 11787590
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 25108794
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
benzyl N-[(2S,3S)-1-(4-fluoro-3-nitroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 9207732
4-amino-5-[[1-[[1-[[1-[[5-amino-1-(4-nitroanilino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155886121
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 139266792) is 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)O.
What is the InChIKey of 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is SGGFNVIWEQWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O13/c1-4-18(2)27(38-33(49)52-17-20-8-6-5-7-9-20)31(47)35-23(14-15-25(41)42)29(45)37-28(19(3)40)32(48)36-24(16-26(43)44)30(46)34-21-10-12-22(13-11-21)39(50)51/h5-13,18-19,23-24,27-28,40H,4,14-17H2,1-3H3,(H,34,46)(H,35,47)(H,36,48)(H,37,45)(H,38,49)(H,41,42)(H,43,44).
What are the key properties of 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 730.73 g/mol, XLogP of 1.05, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139266792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).