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

C32H55N2O6P — CID 10393697

IUPAC[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIInChI=1S/C32H55N2O6P/c1-4-6-20-30(40-41(38,39)22-14-19-26-15-10-8-11-16-26)32(37)34-28(24-27-17-12-9-13-18-27)29(35)23-25(3)31(36)33-21-7-5-2/h8,10-11,15-16,25,27-30,35H,4-7,9,12-14,17-24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t25-,28+,29+,30+/m1/s1
InChIKeyMIHZWSQPXITQHW-NYMHPOLGSA-N
MW594.77 g/mol
LogP6.14
Rot. Bonds20

About [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (PubChem CID 10393697) has the molecular formula C32H55N2O6P and a molecular weight of 594.77 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-oxohexan-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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
PubChem CID10393697
Molecular FormulaC32H55N2O6P
Molecular Weight594.77 g/mol
Exact Mass594.38
IUPAC Name[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIInChI=1S/C32H55N2O6P/c1-4-6-20-30(40-41(38,39)22-14-19-26-15-10-8-11-16-26)32(37)34-28(24-27-17-12-9-13-18-27)29(35)23-25(3)31(36)33-21-7-5-2/h8,10-11,15-16,25,27-30,35H,4-7,9,12-14,17-24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t25-,28+,29+,30+/m1/s1
InChIKeyMIHZWSQPXITQHW-NYMHPOLGSA-N
XLogP6.14
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 56.14
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-oxohexan-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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (CID 10393697) is [(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-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-oxohexan-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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The InChIKey is MIHZWSQPXITQHW-NYMHPOLGSA-N. The full InChI is InChI=1S/C32H55N2O6P/c1-4-6-20-30(40-41(38,39)22-14-19-26-15-10-8-11-16-26)32(37)34-28(24-27-17-12-9-13-18-27)29(35)23-25(3)31(36)33-21-7-5-2/h8,10-11,15-16,25,27-30,35H,4-7,9,12-14,17-24H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)/t25-,28+,29+,30+/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-oxohexan-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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid has a molecular weight of 594.77 g/mol, XLogP of 6.14, 20 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-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid is sourced from PubChem (CID 10393697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).