(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C19H28N8O7 — CID 14853363

IUPAC(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N8O7/c20-13(7-8-16(29)30)17(31)24-10-15(28)26-14(2-1-9-23-19(21)22)18(32)25-11-3-5-12(6-4-11)27(33)34/h3-6,13-14H,1-2,7-10,20H2,(H,24,31)(H,25,32)(H,26,28)(H,29,30)(H4,21,22,23)/t13-,14-/m0/s1
InChIKeyCAHPNBROIJUPKS-KBPBESRZSA-N
MW480.48 g/mol
LogP-1.62
Rot. Bonds14

About (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 14853363) has the molecular formula C19H28N8O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID14853363
Molecular FormulaC19H28N8O7
Molecular Weight480.48 g/mol
Exact Mass480.21
IUPAC Name(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N8O7/c20-13(7-8-16(29)30)17(31)24-10-15(28)26-14(2-1-9-23-19(21)22)18(32)25-11-3-5-12(6-4-11)27(33)34/h3-6,13-14H,1-2,7-10,20H2,(H,24,31)(H,25,32)(H,26,28)(H,29,30)(H4,21,22,23)/t13-,14-/m0/s1
InChIKeyCAHPNBROIJUPKS-KBPBESRZSA-N
XLogP-1.62
TPSA258.16 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 5-1.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-(ethylsulfonylamino)pentanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 67923311
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
4-amino-5-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265265
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265258
acetic acid;5-(diaminomethylideneamino)-2-[[2-[[3-(4-hydroxycyclohexyl)-2-(methanesulfonamido)propanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 91977079
tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3446592
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
CID 78480776
(4S)-4-amino-5-[[2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175778899
(4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175711226
(4S)-4-amino-5-[[2-[[(1R)-1-borono-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 42611101
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid
CID 18479701

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 14853363) is (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is CAHPNBROIJUPKS-KBPBESRZSA-N. The full InChI is InChI=1S/C19H28N8O7/c20-13(7-8-16(29)30)17(31)24-10-15(28)26-14(2-1-9-23-19(21)22)18(32)25-11-3-5-12(6-4-11)27(33)34/h3-6,13-14H,1-2,7-10,20H2,(H,24,31)(H,25,32)(H,26,28)(H,29,30)(H4,21,22,23)/t13-,14-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 480.48 g/mol, XLogP of -1.62, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 14853363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).