[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid

C31H53N2O6P — CID 10031152

IUPAC[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIInChI=1S/C31H53N2O6P/c1-4-6-20-32-30(35)24(3)22-28(34)27(23-26-17-11-8-12-18-26)33-31(36)29(14-5-2)39-40(37,38)21-13-19-25-15-9-7-10-16-25/h7,9-10,15-16,24,26-29,34H,4-6,8,11-14,17-23H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t24-,27+,28+,29+/m1/s1
InChIKeyNEIVDWDBIVCGCM-KHUDPXOFSA-N
MW580.75 g/mol
LogP5.75
Rot. Bonds19

About [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid

[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (PubChem CID 10031152) has the molecular formula C31H53N2O6P and a molecular weight of 580.75 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
PubChem CID10031152
Molecular FormulaC31H53N2O6P
Molecular Weight580.75 g/mol
Exact Mass580.36
IUPAC Name[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC)OP(=O)(O)CCCc1ccccc1
InChIInChI=1S/C31H53N2O6P/c1-4-6-20-32-30(35)24(3)22-28(34)27(23-26-17-11-8-12-18-26)33-31(36)29(14-5-2)39-40(37,38)21-13-19-25-15-9-7-10-16-25/h7,9-10,15-16,24,26-29,34H,4-6,8,11-14,17-23H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t24-,27+,28+,29+/m1/s1
InChIKeyNEIVDWDBIVCGCM-KHUDPXOFSA-N
XLogP5.75
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The IUPAC name of [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (CID 10031152) is [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid.
What is the SMILES notation for [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The canonical SMILES for [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC)OP(=O)(O)CCCc1ccccc1.
What is the InChIKey of [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The InChIKey is NEIVDWDBIVCGCM-KHUDPXOFSA-N. The full InChI is InChI=1S/C31H53N2O6P/c1-4-6-20-32-30(35)24(3)22-28(34)27(23-26-17-11-8-12-18-26)33-31(36)29(14-5-2)39-40(37,38)21-13-19-25-15-9-7-10-16-25/h7,9-10,15-16,24,26-29,34H,4-6,8,11-14,17-23H2,1-3H3,(H,32,35)(H,33,36)(H,37,38)/t24-,27+,28+,29+/m1/s1.
What are the key properties of [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid has a molecular weight of 580.75 g/mol, XLogP of 5.75, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid is sourced from PubChem (CID 10031152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).