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

C29H49N2O6P — CID 10099128

IUPAC[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
InChIInChI=1S/C29H49N2O6P/c1-4-5-18-30-28(33)22(2)20-27(32)26(21-25-15-10-7-11-16-25)31-29(34)23(3)37-38(35,36)19-12-17-24-13-8-6-9-14-24/h6,8-9,13-14,22-23,25-27,32H,4-5,7,10-12,15-21H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t22-,23-,26+,27+/m1/s1
InChIKeyMPIMSIROJYQCNO-YWUUFRFPSA-N
MW552.69 g/mol
LogP4.97
Rot. Bonds17

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

[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (PubChem CID 10099128) has the molecular formula C29H49N2O6P and a molecular weight of 552.69 g/mol. Its IUPAC name is [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid.

Molecular Properties

Compound Name[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
PubChem CID10099128
Molecular FormulaC29H49N2O6P
Molecular Weight552.69 g/mol
Exact Mass552.33
IUPAC Name[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1
InChIInChI=1S/C29H49N2O6P/c1-4-5-18-30-28(33)22(2)20-27(32)26(21-25-15-10-7-11-16-25)31-29(34)23(3)37-38(35,36)19-12-17-24-13-8-6-9-14-24/h6,8-9,13-14,22-23,25-27,32H,4-5,7,10-12,15-21H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t22-,23-,26+,27+/m1/s1
InChIKeyMPIMSIROJYQCNO-YWUUFRFPSA-N
XLogP4.97
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.97
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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Related Compounds

(1r,3s)-3-[1-(Acetylamino)-1-Methylethyl]-N-[(1s,2s,4r)-1-Benzyl-5-(Butylamino)-2-Hydroxy-4-Methyl-5-Oxopentyl]cyclohexanecarboxamide
CID 45259044
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-[(3-methylbutyl)carbamoyl]-1-phenylpentan-2-yl]carbamate
CID 5480981
(2S,4R)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 14630735
(2S,4S)-1-[(2S)-6-amino-2-[hydroxy(4-phenylbutyl)phosphoryl]oxyhexanoyl]-4-benzylpyrrolidine-2-carboxylic acid
CID 14630745
(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
CID 44380918
((S)-3-Cyclohexyl-2-{(S)-2-[(S)-2-(cyclopentanecarbonyl-amino)-3-phenyl-propionylamino]-4-methyl-pentanoylamino}-1-hydroxy-propyl)-ethyl-phosphinic acid methyl ester
CID 44360355
(3-Phenyl-propyl)-phosphonic acid (S)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester
CID 9895340
[(2R)-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 9985674
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10030516
[(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
(3-Phenyl-propyl)-phosphonic acid (R)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester
CID 10077648
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The IUPAC name of [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid (CID 10099128) is [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid.
What is the SMILES notation for [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The canonical SMILES for [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](C)OP(=O)(O)CCCc1ccccc1.
What is the InChIKey of [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
The InChIKey is MPIMSIROJYQCNO-YWUUFRFPSA-N. The full InChI is InChI=1S/C29H49N2O6P/c1-4-5-18-30-28(33)22(2)20-27(32)26(21-25-15-10-7-11-16-25)31-29(34)23(3)37-38(35,36)19-12-17-24-13-8-6-9-14-24/h6,8-9,13-14,22-23,25-27,32H,4-5,7,10-12,15-21H2,1-3H3,(H,30,33)(H,31,34)(H,35,36)/t22-,23-,26+,27+/m1/s1.
What are the key properties of [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid?
[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid has a molecular weight of 552.69 g/mol, XLogP of 4.97, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid is sourced from PubChem (CID 10099128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).