[4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium

C44H52N6O13P+ — CID 91929526

About [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium

[4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium (PubChem CID 91929526) has the molecular formula C44H52N6O13P+ and a molecular weight of 903.90 g/mol. Its IUPAC name is [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium
• PubChem CID: 91929526
• Molecular Formula: C44H52N6O13P+
• Molecular Weight: 903.90 g/mol
• Exact Mass: 903.33
• IUPAC Name: [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium
• SMILES: CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(=O)[P+](O)(O)O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
• InChI: InChI=1S/C44H51N6O13P/c1-45-39(54)36(23-28-24-46-32-14-8-7-11-29(28)32)50-40(55)33(19-20-37(51)52)47-41(56)35(21-25-9-3-2-4-10-25)49-42(57)34(48-38(53)30-12-5-6-13-31(30)43(58)59)22-26-15-17-27(18-16-26)44(60)64(61,62)63/h2-4,7-11,14-18,24,30-31,33-36,46,61-63H,5-6,12-13,19-23H2,1H3,(H6-,45,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1/t30-,31-,33-,34-,35-,36+/m0/s1
• InChIKey: ZMTGJXQCPUSKRY-JHMFZKJSSA-O
• XLogP: 1.52
• TPSA: 313.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.90
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium?

The IUPAC name of [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium (CID 91929526) is [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium.

What is the SMILES notation for [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium?

The canonical SMILES for [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium is CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(C(=O)[P+](O)(O)O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.

What is the InChIKey of [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium?

The InChIKey is ZMTGJXQCPUSKRY-JHMFZKJSSA-O. The full InChI is InChI=1S/C44H51N6O13P/c1-45-39(54)36(23-28-24-46-32-14-8-7-11-29(28)32)50-40(55)33(19-20-37(51)52)47-41(56)35(21-25-9-3-2-4-10-25)49-42(57)34(48-38(53)30-12-5-6-13-31(30)43(58)59)22-26-15-17-27(18-16-26)44(60)64(61,62)63/h2-4,7-11,14-18,24,30-31,33-36,46,61-63H,5-6,12-13,19-23H2,1H3,(H6-,45,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1/t30-,31-,33-,34-,35-,36+/m0/s1.

What are the key properties of [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium?

[4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium has a molecular weight of 903.90 g/mol, XLogP of 1.52, 21 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium is sourced from PubChem (CID 91929526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).