[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C29H44N7O10P — CID 25258118

About [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 25258118) has the molecular formula C29H44N7O10P and a molecular weight of 681.68 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 25258118
• Molecular Formula: C29H44N7O10P
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.29
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C29H44N7O10P/c1-18(2)15-23(27(32)40)34-26(39)17-36(14-6-4-5-13-30)29(42)22(11-12-25(31)38)35-28(41)24(33-19(3)37)16-20-7-9-21(10-8-20)46-47(43,44)45/h7-10,18,22-24H,4-6,11-12,14-17H2,1-3H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t22-,23-,24-/m0/s1
• InChIKey: SORMHCQHVGHCBI-HJOGWXRNSA-N
• XLogP: -0.51
• TPSA: 284.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 25258118) is [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N(CCCCC#N)CC(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is SORMHCQHVGHCBI-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H44N7O10P/c1-18(2)15-23(27(32)40)34-26(39)17-36(14-6-4-5-13-30)29(42)22(11-12-25(31)38)35-28(41)24(33-19(3)37)16-20-7-9-21(10-8-20)46-47(43,44)45/h7-10,18,22-24H,4-6,11-12,14-17H2,1-3H3,(H2,31,38)(H2,32,40)(H,33,37)(H,34,39)(H,35,41)(H2,43,44,45)/t22-,23-,24-/m0/s1.

What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 681.68 g/mol, XLogP of -0.51, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-(4-cyanobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 25258118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).