(3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid

C45H51N7O10 — CID 20836502

About (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid

(3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid (PubChem CID 20836502) has the molecular formula C45H51N7O10 and a molecular weight of 849.94 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid
• PubChem CID: 20836502
• Molecular Formula: C45H51N7O10
• Molecular Weight: 849.94 g/mol
• Exact Mass: 849.37
• IUPAC Name: (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid
• SMILES: C#CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(=O)NO)C(N)=O
• InChI: InChI=1S/C45H51N7O10/c1-2-3-5-17-38(53)47-22-11-10-16-35(42(46)58)49-44(60)36(23-28-18-20-30(21-19-28)41(57)29-12-6-4-7-13-29)51-45(61)37(24-32-27-48-34-15-9-8-14-33(32)34)50-43(59)31(26-40(55)56)25-39(54)52-62/h1,4,6-9,12-15,18-21,27,31,35-37,48,62H,3,5,10-11,16-17,22-26H2,(H2,46,58)(H,47,53)(H,49,60)(H,50,59)(H,51,61)(H,52,54)(H,55,56)/t31-,35+,36+,37+/m1/s1
• InChIKey: YPVJGSWTKBQXTA-ADUKMWJZSA-N
• XLogP: 2.20
• TPSA: 278.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.94
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid?

The IUPAC name of (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid (CID 20836502) is (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid.

What is the SMILES notation for (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid?

The canonical SMILES for (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid is C#CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(=O)NO)C(N)=O.

What is the InChIKey of (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid?

The InChIKey is YPVJGSWTKBQXTA-ADUKMWJZSA-N. The full InChI is InChI=1S/C45H51N7O10/c1-2-3-5-17-38(53)47-22-11-10-16-35(42(46)58)49-44(60)36(23-28-18-20-30(21-19-28)41(57)29-12-6-4-7-13-29)51-45(61)37(24-32-27-48-34-15-9-8-14-33(32)34)50-43(59)31(26-40(55)56)25-39(54)52-62/h1,4,6-9,12-15,18-21,27,31,35-37,48,62H,3,5,10-11,16-17,22-26H2,(H2,46,58)(H,47,53)(H,49,60)(H,50,59)(H,51,61)(H,52,54)(H,55,56)/t31-,35+,36+,37+/m1/s1.

What are the key properties of (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid?

(3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid has a molecular weight of 849.94 g/mol, XLogP of 2.20, 25 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-(hydroxyamino)-5-oxopentanoic acid is sourced from PubChem (CID 20836502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).