[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

C33H58N9O12P — CID 138562893

About [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 138562893) has the molecular formula C33H58N9O12P and a molecular weight of 803.85 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 138562893
• Molecular Formula: C33H58N9O12P
• Molecular Weight: 803.85 g/mol
• Exact Mass: 803.39
• IUPAC Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOC(C)C)C(=O)N[C@@H](Cc1cncn1CCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C33H58N9O12P/c1-19(2)14-23(38-33(49)26-8-6-12-42(26)27(44)9-13-53-20(3)4)30(46)37-24(15-22-16-36-18-41(22)11-7-10-34)31(47)39-25(17-43)32(48)40-28(29(35)45)21(5)54-55(50,51)52/h16,18-21,23-26,28,43H,6-15,17,34H2,1-5H3,(H2,35,45)(H,37,46)(H,38,49)(H,39,47)(H,40,48)(H2,50,51,52)/t21-,23+,24+,25+,26+,28+/m1/s1
• InChIKey: ZJYUXESXPVGMTJ-QEWATJGHSA-N
• XLogP: -2.46
• TPSA: 319.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.85
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 138562893) is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCOC(C)C)C(=O)N[C@@H](Cc1cncn1CCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is ZJYUXESXPVGMTJ-QEWATJGHSA-N. The full InChI is InChI=1S/C33H58N9O12P/c1-19(2)14-23(38-33(49)26-8-6-12-42(26)27(44)9-13-53-20(3)4)30(46)37-24(15-22-16-36-18-41(22)11-7-10-34)31(47)39-25(17-43)32(48)40-28(29(35)45)21(5)54-55(50,51)52/h16,18-21,23-26,28,43H,6-15,17,34H2,1-5H3,(H2,35,45)(H,37,46)(H,38,49)(H,39,47)(H,40,48)(H2,50,51,52)/t21-,23+,24+,25+,26+,28+/m1/s1.

What are the key properties of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 803.85 g/mol, XLogP of -2.46, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 138562893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).