2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide

C35H57N11O13 — CID 156623575

About 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide

2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide (PubChem CID 156623575) has the molecular formula C35H57N11O13 and a molecular weight of 840.91 g/mol. Its IUPAC name is 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide
• PubChem CID: 156623575
• Molecular Formula: C35H57N11O13
• Molecular Weight: 840.91 g/mol
• Exact Mass: 840.42
• IUPAC Name: 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide
• SMILES: [2H]C(=O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NNC(=O)C(CO)NC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C35H57N11O13/c1-19(51)29(35(59)44-25(14-27(37)52)33(57)41-21(15-47)16-48)45-46-34(58)26(18-50)42-23(30(38)54)9-10-28(53)39-11-5-6-12-40-32(56)24(43-31(55)22(36)17-49)13-20-7-3-2-4-8-20/h2-4,7-8,15,19,21-26,29,42,45,48-51H,5-6,9-14,16-18,36H2,1H3,(H2,37,52)(H2,38,54)(H,39,53)(H,40,56)(H,41,57)(H,43,55)(H,44,59)(H,46,58)/t19-,21?,22?,23?,24?,25+,26?,29+/m1/s1/i15D
• InChIKey: ZGEBANNDVQFKST-ZYKDGLMFSA-N
• XLogP: -7.96
• TPSA: 408.85 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.91
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

The IUPAC name of 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide (CID 156623575) is 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide.

What is the SMILES notation for 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

The canonical SMILES for 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide is [2H]C(=O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NNC(=O)C(CO)NC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O)[C@@H](C)O.

What is the InChIKey of 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

The InChIKey is ZGEBANNDVQFKST-ZYKDGLMFSA-N. The full InChI is InChI=1S/C35H57N11O13/c1-19(51)29(35(59)44-25(14-27(37)52)33(57)41-21(15-47)16-48)45-46-34(58)26(18-50)42-23(30(38)54)9-10-28(53)39-11-5-6-12-40-32(56)24(43-31(55)22(36)17-49)13-20-7-3-2-4-8-20/h2-4,7-8,15,19,21-26,29,42,45,48-51H,5-6,9-14,16-18,36H2,1H3,(H2,37,52)(H2,38,54)(H,39,53)(H,40,56)(H,41,57)(H,43,55)(H,44,59)(H,46,58)/t19-,21?,22?,23?,24?,25+,26?,29+/m1/s1/i15D.

What are the key properties of 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide has a molecular weight of 840.91 g/mol, XLogP of -7.96, 30 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2S,3R)-1-[[(2S)-4-amino-1-[(1-deuterio-3-hydroxy-1-oxopropan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hydrazinyl]-3-hydroxy-1-oxopropan-2-yl]amino]-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide is sourced from PubChem (CID 156623575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).