(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

C44H68N3O10P — CID 69413091

IUPAC(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
SMILESCC(C)NCC(O)COc1ccc(CC(N)=O)cc1.CCC(=O)OC(O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C30H46NO7P.C14H22N2O3/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t25-,26+,30?,39-;/m1./s1
InChIKeyZWQUXUPZFZIGAM-NPABXOIJSA-N
MW830.01 g/mol
LogP6.57
Rot. Bonds22

About (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide (PubChem CID 69413091) has the molecular formula C44H68N3O10P and a molecular weight of 830.01 g/mol. Its IUPAC name is (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide.

Molecular Properties

Compound Name(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
PubChem CID69413091
Molecular FormulaC44H68N3O10P
Molecular Weight830.01 g/mol
Exact Mass829.46
IUPAC Name(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
SMILESCC(C)NCC(O)COc1ccc(CC(N)=O)cc1.CCC(=O)OC(O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C30H46NO7P.C14H22N2O3/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t25-,26+,30?,39-;/m1./s1
InChIKeyZWQUXUPZFZIGAM-NPABXOIJSA-N
XLogP6.57
TPSA194.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.01
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-4-cyclohexyl-1-[2-[[(1S)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 163285051
sodium;(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;hydride
CID 172995816
(2S,4S)-4-cyclohexyl-1-[2-[4-(4-methylphenyl)butyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 67474671
deuterio (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
CID 91486821
sodium (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylate
CID 58616048
(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-[4-(2,3,4,5,6-pentadeuteriophenyl)butyl]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 46781658
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 87252898
4-cyclohexyl-1-[2-[hydroxy-[1-(2-methyl-1-propanoyloxypropoxy)-4-phenylbutoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 87501360
(2S)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid;(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 138705017
S-[1-[[2-[(2S)-4-cyclohexyl-2-(1-hydroxyethenyl)pyrrolidin-1-yl]-2-oxoethyl]-(4-phenylbutyl)phosphoryl]oxy-2-methylpropyl] propanethioate
CID 142182662
4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 12962084
(2R,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid
CID 71316970

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide?
The IUPAC name of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide (CID 69413091) is (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide.
What is the SMILES notation for (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide?
The canonical SMILES for (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide is CC(C)NCC(O)COc1ccc(CC(N)=O)cc1.CCC(=O)OC(O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide?
The InChIKey is ZWQUXUPZFZIGAM-NPABXOIJSA-N. The full InChI is InChI=1S/C30H46NO7P.C14H22N2O3/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t25-,26+,30?,39-;/m1./s1.
What are the key properties of (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide?
(2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide has a molecular weight of 830.01 g/mol, XLogP of 6.57, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid;2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide is sourced from PubChem (CID 69413091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).