2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide

C37H59N9O13 — CID 157094916

About 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide

2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide (PubChem CID 157094916) has the molecular formula C37H59N9O13 and a molecular weight of 838.94 g/mol. Its IUPAC name is 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide
• PubChem CID: 157094916
• Molecular Formula: C37H59N9O13
• Molecular Weight: 838.94 g/mol
• Exact Mass: 838.43
• IUPAC Name: 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide
• SMILES: [2H]C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NNC(CO)C(=O)C(=O)[C@H](CO)NCC(CCC(=O)NCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C37H59N9O13/c1-21(51)32(37(59)43-24(17-47)15-30(39)53)46-45-28(20-50)34(56)33(55)27(19-49)42-16-23(35(40)57)11-12-31(54)41-13-7-3-6-10-29(52)26(44-36(58)25(38)18-48)14-22-8-4-2-5-9-22/h2,4-5,8-9,17,21,23-28,32,42,45-46,48-51H,3,6-7,10-16,18-20,38H2,1H3,(H2,39,53)(H2,40,57)(H,41,54)(H,43,59)(H,44,58)/t21-,23?,24+,25?,26?,27+,28?,32+/m1/s1/i17D
• InChIKey: CDSSPWLLYFPQGT-SNEMITHVSA-N
• XLogP: -5.99
• TPSA: 384.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.94
LogP ≤ 5	-5.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide?

The IUPAC name of 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide (CID 157094916) is 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide.

What is the SMILES notation for 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide?

The canonical SMILES for 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide is [2H]C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NNC(CO)C(=O)C(=O)[C@H](CO)NCC(CCC(=O)NCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O)[C@@H](C)O.

What is the InChIKey of 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide?

The InChIKey is CDSSPWLLYFPQGT-SNEMITHVSA-N. The full InChI is InChI=1S/C37H59N9O13/c1-21(51)32(37(59)43-24(17-47)15-30(39)53)46-45-28(20-50)34(56)33(55)27(19-49)42-16-23(35(40)57)11-12-31(54)41-13-7-3-6-10-29(52)26(44-36(58)25(38)18-48)14-22-8-4-2-5-9-22/h2,4-5,8-9,17,21,23-28,32,42,45-46,48-51H,3,6-7,10-16,18-20,38H2,1H3,(H2,39,53)(H2,40,57)(H,41,54)(H,43,59)(H,44,58)/t21-,23?,24+,25?,26?,27+,28?,32+/m1/s1/i17D.

What are the key properties of 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide?

2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide has a molecular weight of 838.94 g/mol, XLogP of -5.99, 33 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-5-[2-[(2S,3R)-1-[[(2S)-4-amino-1-deuterio-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-1,6-dihydroxy-3,4-dioxohexan-2-yl]amino]methyl]-N'-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]pentanediamide is sourced from PubChem (CID 157094916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).