(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid

C33H56N6O13 — CID 139586072

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid (PubChem CID 139586072) has the molecular formula C33H56N6O13 and a molecular weight of 744.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid
• PubChem CID: 139586072
• Molecular Formula: C33H56N6O13
• Molecular Weight: 744.84 g/mol
• Exact Mass: 744.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid
• SMILES: C/C(=C/C(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(=O)/C=C(/C)CCO)NC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(/C)CCO)C(=O)O)CCO
• InChI: InChI=1S/C33H56N6O13/c1-22(10-16-40)19-28(43)37(50)13-4-7-25(34)31(46)35-26(8-5-14-38(51)29(44)20-23(2)11-17-41)32(47)36-27(33(48)49)9-6-15-39(52)30(45)21-24(3)12-18-42/h19-21,25-27,40-42,50-52H,4-18,34H2,1-3H3,(H,35,46)(H,36,47)(H,48,49)/b22-19-,23-20-,24-21-/t25-,26-,27-/m0/s1
• InChIKey: CZNDRNTWCVIHIP-VOUIFILWSA-N
• XLogP: -0.65
• TPSA: 303.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.84
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid (CID 139586072) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid is C/C(=C/C(=O)N(O)CCC[C@H](NC(=O)[C@H](CCCN(O)C(=O)/C=C(/C)CCO)NC(=O)[C@@H](N)CCCN(O)C(=O)/C=C(/C)CCO)C(=O)O)CCO.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid?

The InChIKey is CZNDRNTWCVIHIP-VOUIFILWSA-N. The full InChI is InChI=1S/C33H56N6O13/c1-22(10-16-40)19-28(43)37(50)13-4-7-25(34)31(46)35-26(8-5-14-38(51)29(44)20-23(2)11-17-41)32(47)36-27(33(48)49)9-6-15-39(52)30(45)21-24(3)12-18-42/h19-21,25-27,40-42,50-52H,4-18,34H2,1-3H3,(H,35,46)(H,36,47)(H,48,49)/b22-19-,23-20-,24-21-/t25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid has a molecular weight of 744.84 g/mol, XLogP of -0.65, 26 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoyl]amino]-5-[hydroxy-[(Z)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 139586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).