(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C24H26N6O10S — CID 45253937

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C24H26N6O10S/c25-16(24(37)38)6-8-20(32)28-17(23(36)26-11-21(33)34)12-41-19-7-1-13(9-18(19)30(39)40)10-27-29-22(35)14-2-4-15(31)5-3-14/h1-5,7,9-10,16-17,31H,6,8,11-12,25H2,(H,26,36)(H,28,32)(H,29,35)(H,33,34)(H,37,38)/b27-10+/t16-,17-/m0/s1
InChIKeyWAZUMSPYPBYRBL-PSLLEODASA-N
MW590.57 g/mol
LogP0.03
Rot. Bonds15

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 45253937) has the molecular formula C24H26N6O10S and a molecular weight of 590.57 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID45253937
Molecular FormulaC24H26N6O10S
Molecular Weight590.57 g/mol
Exact Mass590.14
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/C24H26N6O10S/c25-16(24(37)38)6-8-20(32)28-17(23(36)26-11-21(33)34)12-41-19-7-1-13(9-18(19)30(39)40)10-27-29-22(35)14-2-4-15(31)5-3-14/h1-5,7,9-10,16-17,31H,6,8,11-12,25H2,(H,26,36)(H,28,32)(H,29,35)(H,33,34)(H,37,38)/b27-10+/t16-,17-/m0/s1
InChIKeyWAZUMSPYPBYRBL-PSLLEODASA-N
XLogP0.03
TPSA263.65 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 50.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 45253937) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WAZUMSPYPBYRBL-PSLLEODASA-N. The full InChI is InChI=1S/C24H26N6O10S/c25-16(24(37)38)6-8-20(32)28-17(23(36)26-11-21(33)34)12-41-19-7-1-13(9-18(19)30(39)40)10-27-29-22(35)14-2-4-15(31)5-3-14/h1-5,7,9-10,16-17,31H,6,8,11-12,25H2,(H,26,36)(H,28,32)(H,29,35)(H,33,34)(H,37,38)/b27-10+/t16-,17-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 590.57 g/mol, XLogP of 0.03, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[4-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).