[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C34H52N7O12P — CID 25258591

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

[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 25258591) has the molecular formula C34H52N7O12P and a molecular weight of 781.80 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]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-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 25258591
• Molecular Formula: C34H52N7O12P
• Molecular Weight: 781.80 g/mol
• Exact Mass: 781.34
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
• InChI: InChI=1S/C34H52N7O12P/c1-6-8-15-36-32(47)27(20-42)40-34(49)28(17-21(3)4)41(16-7-2)30(45)19-37-31(46)25(13-14-29(35)44)39-33(48)26(38-22(5)43)18-23-9-11-24(12-10-23)53-54(50,51)52/h6-7,9-12,21,25-28,42H,1-2,8,13-20H2,3-5H3,(H2,35,44)(H,36,47)(H,37,46)(H,38,43)(H,39,48)(H,40,49)(H2,50,51,52)/t25-,26-,27-,28-/m0/s1
• InChIKey: NLTVRPIEFUGXHN-LJWNLINESA-N
• XLogP: -1.33
• TPSA: 295.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.80
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]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-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 25258591) is [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]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-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]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-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is C=CCCNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(CC=C)C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O.

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

The InChIKey is NLTVRPIEFUGXHN-LJWNLINESA-N. The full InChI is InChI=1S/C34H52N7O12P/c1-6-8-15-36-32(47)27(20-42)40-34(49)28(17-21(3)4)41(16-7-2)30(45)19-37-31(46)25(13-14-29(35)44)39-33(48)26(38-22(5)43)18-23-9-11-24(12-10-23)53-54(50,51)52/h6-7,9-12,21,25-28,42H,1-2,8,13-20H2,3-5H3,(H2,35,44)(H,36,47)(H,37,46)(H,38,43)(H,39,48)(H,40,49)(H2,50,51,52)/t25-,26-,27-,28-/m0/s1.

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

[4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 781.80 g/mol, XLogP of -1.33, 25 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2S)-5-amino-1-[[2-[[(2S)-1-[[(2S)-1-(but-3-enylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 25258591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).