(2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

C36H47N5O8 — CID 6398863

About (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

(2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 6398863) has the molecular formula C36H47N5O8 and a molecular weight of 677.80 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 6398863
• Molecular Formula: C36H47N5O8
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.34
• IUPAC Name: (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
• SMILES: C#CCCCC(=O)NCCCCC(NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(N)=O
• InChI: InChI=1S/C36H47N5O8/c1-4-5-7-15-30(42)38-20-11-10-14-28(33(37)45)39-35(47)29(40-34(46)27(21-23(2)3)32(44)36(48)41-49)22-24-16-18-26(19-17-24)31(43)25-12-8-6-9-13-25/h1,6,8-9,12-13,16-19,23,27-29,32,44,49H,5,7,10-11,14-15,20-22H2,2-3H3,(H2,37,45)(H,38,42)(H,39,47)(H,40,46)(H,41,48)/t27-,28?,29+,32+/m1/s1
• InChIKey: XEIISRKMKICLCR-BINHHGFESA-N
• XLogP: 1.53
• TPSA: 217.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide (CID 6398863) is (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide is C#CCCCC(=O)NCCCCC(NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(N)=O.

What is the InChIKey of (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is XEIISRKMKICLCR-BINHHGFESA-N. The full InChI is InChI=1S/C36H47N5O8/c1-4-5-7-15-30(42)38-20-11-10-14-28(33(37)45)39-35(47)29(40-34(46)27(21-23(2)3)32(44)36(48)41-49)22-24-16-18-26(19-17-24)31(43)25-12-8-6-9-13-25/h1,6,8-9,12-13,16-19,23,27-29,32,44,49H,5,7,10-11,14-15,20-22H2,2-3H3,(H2,37,45)(H,38,42)(H,39,47)(H,40,46)(H,41,48)/t27-,28?,29+,32+/m1/s1.

What are the key properties of (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?

(2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 677.80 g/mol, XLogP of 1.53, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-1-[[1-amino-6-(hex-5-ynoylamino)-1-oxohexan-2-yl]amino]-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 6398863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).