2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium

C35H54N4O10P+ — CID 88617888

IUPAC2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium
SMILESCCCCC(CO[P+](=O)OC(C)C(=O)OC(=O)[C@@H]1CCCN1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C35H53N4O10P/c1-3-4-18-28(24-47-50(45)49-25(2)33(42)48-34(43)30-20-13-22-36-30)38-32(41)29(39-31(40)27-16-9-6-10-17-27)19-11-12-21-37-35(44)46-23-26-14-7-5-8-15-26/h5,7-8,14-15,25,27-30,36H,3-4,6,9-13,16-24H2,1-2H3,(H2-,37,38,39,40,41,44)/p+1/t25?,28?,29?,30-/m0/s1
InChIKeyKYKPRFPNILVJSQ-RZFWVVNCSA-O
MW721.81 g/mol
LogP4.72
Rot. Bonds21

About 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium

2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium (PubChem CID 88617888) has the molecular formula C35H54N4O10P+ and a molecular weight of 721.81 g/mol. Its IUPAC name is 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium.

Molecular Properties

Compound Name2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium
PubChem CID88617888
Molecular FormulaC35H54N4O10P+
Molecular Weight721.81 g/mol
Exact Mass721.36
IUPAC Name2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium
SMILESCCCCC(CO[P+](=O)OC(C)C(=O)OC(=O)[C@@H]1CCCN1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C1CCCCC1
InChIInChI=1S/C35H53N4O10P/c1-3-4-18-28(24-47-50(45)49-25(2)33(42)48-34(43)30-20-13-22-36-30)38-32(41)29(39-31(40)27-16-9-6-10-17-27)19-11-12-21-37-35(44)46-23-26-14-7-5-8-15-26/h5,7-8,14-15,25,27-30,36H,3-4,6,9-13,16-24H2,1-2H3,(H2-,37,38,39,40,41,44)/p+1/t25?,28?,29?,30-/m0/s1
InChIKeyKYKPRFPNILVJSQ-RZFWVVNCSA-O
XLogP4.72
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium with MolForge

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Related Compounds

oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxy-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]oxy-[2-(phenylmethoxycarbonylamino)hexoxy]phosphanium
CID 88617889
2-aminoheptoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium
CID 88617906
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54367251
9H-fluoren-9-ylmethyl N-[(5S)-6-oxo-6-(propan-2-ylamino)-5-[[(2S)-pyrrolidine-2-carbonyl]amino]hexyl]carbamate
CID 151945723
methyl (2S)-2-[[(2S)-2-cyclopropyl-2-(pyrrolidine-2-carbonylamino)acetyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 156628376
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
heptyl-[2-iodo-1-oxo-6-(phenylmethoxycarbonylamino)-1-[(2S)-pyrrolidine-2-carbonyl]oxyhexan-2-yl]oxyphosphinic acid
CID 88665599
benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 18611910
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium?
The IUPAC name of 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium (CID 88617888) is 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium.
What is the SMILES notation for 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium?
The canonical SMILES for 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium is CCCCC(CO[P+](=O)OC(C)C(=O)OC(=O)[C@@H]1CCCN1)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)C1CCCCC1.
What is the InChIKey of 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium?
The InChIKey is KYKPRFPNILVJSQ-RZFWVVNCSA-O. The full InChI is InChI=1S/C35H53N4O10P/c1-3-4-18-28(24-47-50(45)49-25(2)33(42)48-34(43)30-20-13-22-36-30)38-32(41)29(39-31(40)27-16-9-6-10-17-27)19-11-12-21-37-35(44)46-23-26-14-7-5-8-15-26/h5,7-8,14-15,25,27-30,36H,3-4,6,9-13,16-24H2,1-2H3,(H2-,37,38,39,40,41,44)/p+1/t25?,28?,29?,30-/m0/s1.
What are the key properties of 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium?
2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium has a molecular weight of 721.81 g/mol, XLogP of 4.72, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexoxy-oxo-[1-oxo-1-[(2S)-pyrrolidine-2-carbonyl]oxypropan-2-yl]oxyphosphanium is sourced from PubChem (CID 88617888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).