(Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid

C33H50N6O16 — CID 139586076

IUPAC(Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid
SMILESC/C(=C/C(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(=O)/C=C(/C)CC(=O)O)NC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(/C)CC(=O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C33H50N6O16/c1-19(16-28(43)44)13-25(40)37(53)10-4-7-22(34)31(49)35-23(8-5-11-38(54)26(41)14-20(2)17-29(45)46)32(50)36-24(33(51)52)9-6-12-39(55)27(42)15-21(3)18-30(47)48/h13-15,22-24,53-55H,4-12,16-18,34H2,1-3H3,(H,35,49)(H,36,50)(H,43,44)(H,45,46)(H,47,48)(H,51,52)/b19-13-,20-14-,21-15-/t22-,23-,24-/m0/s1
InChIKeySPXOXIQBIJJPEQ-PWMMCTPASA-N
MW786.79 g/mol
LogP-0.38
Rot. Bonds26

About (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid

(Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid (PubChem CID 139586076) has the molecular formula C33H50N6O16 and a molecular weight of 786.79 g/mol. Its IUPAC name is (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid
PubChem CID139586076
Molecular FormulaC33H50N6O16
Molecular Weight786.79 g/mol
Exact Mass786.33
IUPAC Name(Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid
SMILESC/C(=C/C(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(=O)/C=C(/C)CC(=O)O)NC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(/C)CC(=O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C33H50N6O16/c1-19(16-28(43)44)13-25(40)37(53)10-4-7-22(34)31(49)35-23(8-5-11-38(54)26(41)14-20(2)17-29(45)46)32(50)36-24(33(51)52)9-6-12-39(55)27(42)15-21(3)18-30(47)48/h13-15,22-24,53-55H,4-12,16-18,34H2,1-3H3,(H,35,49)(H,36,50)(H,43,44)(H,45,46)(H,47,48)(H,51,52)/b19-13-,20-14-,21-15-/t22-,23-,24-/m0/s1
InChIKeySPXOXIQBIJJPEQ-PWMMCTPASA-N
XLogP-0.38
TPSA355.04 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.79
LogP ≤ 5-0.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid?
The IUPAC name of (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid (CID 139586076) is (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid.
What is the SMILES notation for (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid?
The canonical SMILES for (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid is C/C(=C/C(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(=O)/C=C(/C)CC(=O)O)NC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(/C)CC(=O)O)C(=O)O)CC(=O)O.
What is the InChIKey of (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid?
The InChIKey is SPXOXIQBIJJPEQ-PWMMCTPASA-N. The full InChI is InChI=1S/C33H50N6O16/c1-19(16-28(43)44)13-25(40)37(53)10-4-7-22(34)31(49)35-23(8-5-11-38(54)26(41)14-20(2)17-29(45)46)32(50)36-24(33(51)52)9-6-12-39(55)27(42)15-21(3)18-30(47)48/h13-15,22-24,53-55H,4-12,16-18,34H2,1-3H3,(H,35,49)(H,36,50)(H,43,44)(H,45,46)(H,47,48)(H,51,52)/b19-13-,20-14-,21-15-/t22-,23-,24-/m0/s1.
What are the key properties of (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid?
(Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid has a molecular weight of 786.79 g/mol, XLogP of -0.38, 26 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[[(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]butyl]amino]-5-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]-1-oxopentan-2-yl]amino]-5-oxopentyl]-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid is sourced from PubChem (CID 139586076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).