[4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C29H46N7O12P — CID 119057456

About [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 119057456) has the molecular formula C29H46N7O12P and a molecular weight of 715.70 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 119057456
• Molecular Formula: C29H46N7O12P
• Molecular Weight: 715.70 g/mol
• Exact Mass: 715.29
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C=O)C(C)C
• InChI: InChI=1S/C29H46N7O12P/c1-14(2)23(28(43)32-16(5)12-37)35-27(42)21(11-22(31)39)34-29(44)24(15(3)4)36-26(41)20(33-25(40)19(30)13-38)10-17-6-8-18(9-7-17)48-49(45,46)47/h6-9,12,14-16,19-21,23-24,38H,10-11,13,30H2,1-5H3,(H2,31,39)(H,32,43)(H,33,40)(H,34,44)(H,35,42)(H,36,41)(H2,45,46,47)/t16-,19-,20-,21-,23-,24-/m0/s1
• InChIKey: RIYDNGRSYRUBHX-GXYVSGTKSA-N
• XLogP: -3.15
• TPSA: 318.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.70
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 119057456) is [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C=O)C(C)C.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is RIYDNGRSYRUBHX-GXYVSGTKSA-N. The full InChI is InChI=1S/C29H46N7O12P/c1-14(2)23(28(43)32-16(5)12-37)35-27(42)21(11-22(31)39)34-29(44)24(15(3)4)36-26(41)20(33-25(40)19(30)13-38)10-17-6-8-18(9-7-17)48-49(45,46)47/h6-9,12,14-16,19-21,23-24,38H,10-11,13,30H2,1-5H3,(H2,31,39)(H,32,43)(H,33,40)(H,34,44)(H,35,42)(H,36,41)(H2,45,46,47)/t16-,19-,20-,21-,23-,24-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 715.70 g/mol, XLogP of -3.15, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 119057456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).