[1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid

C32H55N4O8P — CID 118175000

About [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid

[1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid (PubChem CID 118175000) has the molecular formula C32H55N4O8P and a molecular weight of 654.79 g/mol. Its IUPAC name is [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
• PubChem CID: 118175000
• Molecular Formula: C32H55N4O8P
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.38
• IUPAC Name: [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)C(N)C(C)C
• InChI: InChI=1S/C32H55N4O8P/c1-9-21(4)29(35(6)32(39)28(33)20(2)3)25(43-7)19-27(37)36-17-13-16-24(36)30(44-8)22(5)31(38)34-26(45(40,41)42)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-26,28-30H,9,13,16-19,33H2,1-8H3,(H,34,38)(H2,40,41,42)/t21-,22+,24?,25+,26?,28?,29-,30+/m0/s1
• InChIKey: ZMFIZIANMBAKLX-UZYCBYRESA-N
• XLogP: 2.75
• TPSA: 171.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid (CID 118175000) is [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)C(N)C(C)C.

What is the InChIKey of [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

The InChIKey is ZMFIZIANMBAKLX-UZYCBYRESA-N. The full InChI is InChI=1S/C32H55N4O8P/c1-9-21(4)29(35(6)32(39)28(33)20(2)3)25(43-7)19-27(37)36-17-13-16-24(36)30(44-8)22(5)31(38)34-26(45(40,41)42)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-26,28-30H,9,13,16-19,33H2,1-8H3,(H,34,38)(H2,40,41,42)/t21-,22+,24?,25+,26?,28?,29-,30+/m0/s1.

What are the key properties of [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

[1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid has a molecular weight of 654.79 g/mol, XLogP of 2.75, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 118175000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).