CID 87416103

C35H47N6O11P — CID 87416103

IUPAC—
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](/C=[P+](\[O-])OC(OC(=O)CC)OC(=O)CC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H47N6O11P/c1-5-8-20-49-34(46)40-18-16-39(17-19-40)33(45)27(23-53(47)52-35(50-29(42)6-2)51-30(43)7-3)37-32(44)26-21-28(41-15-14-25(22-41)48-4)38-31(36-26)24-12-10-9-11-13-24/h9-13,21,23,25,27,35H,5-8,14-20,22H2,1-4H3,(H,37,44)/t25-,27-/m0/s1
InChIKeySKPOMRGCFYKOJR-BDYUSTAISA-N
MW758.77 g/mol
LogP2.23
Rot. Bonds16

About CID 87416103

CID 87416103 (PubChem CID 87416103) has the molecular formula C35H47N6O11P and a molecular weight of 758.77 g/mol.

Molecular Properties

Compound NameCID 87416103
PubChem CID87416103
Molecular FormulaC35H47N6O11P
Molecular Weight758.77 g/mol
Exact Mass758.30
IUPAC Name—
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](/C=[P+](\[O-])OC(OC(=O)CC)OC(=O)CC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C35H47N6O11P/c1-5-8-20-49-34(46)40-18-16-39(17-19-40)33(45)27(23-53(47)52-35(50-29(42)6-2)51-30(43)7-3)37-32(44)26-21-28(41-15-14-25(22-41)48-4)38-31(36-26)24-12-10-9-11-13-24/h9-13,21,23,25,27,35H,5-8,14-20,22H2,1-4H3,(H,37,44)/t25-,27-/m0/s1
InChIKeySKPOMRGCFYKOJR-BDYUSTAISA-N
XLogP2.23
TPSA202.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.77
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

bis(propan-2-yloxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 90758632
butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
CID 141235619
butyl 4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
CID 141235651
butyl 4-[(2R)-3-bis[(2-oxo-2-propan-2-yloxyethyl)amino]phosphoryl-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 42630008
[(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 123617386
butyl 4-[(2S)-4-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 87474119
butyl 4-[(2R)-3-[bis(methoxycarbonyloxymethoxy)phosphoryl]-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 42630009
[3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-(3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-phenylmethoxyphosphinic acid
CID 87474117
butyl 4-[2-(2-diethoxyphosphorylphenyl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 87472084
bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 90713463
3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66713030
bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 66712763

Frequently Asked Questions

What is the IUPAC name of CID 87416103?
The IUPAC name of CID 87416103 (CID 87416103) is not available.
What is the SMILES notation for CID 87416103?
The canonical SMILES for CID 87416103 is CCCCOC(=O)N1CCN(C(=O)[C@H](/C=[P+](\[O-])OC(OC(=O)CC)OC(=O)CC)NC(=O)c2cc(N3CC[C@H](OC)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of CID 87416103?
The InChIKey is SKPOMRGCFYKOJR-BDYUSTAISA-N. The full InChI is InChI=1S/C35H47N6O11P/c1-5-8-20-49-34(46)40-18-16-39(17-19-40)33(45)27(23-53(47)52-35(50-29(42)6-2)51-30(43)7-3)37-32(44)26-21-28(41-15-14-25(22-41)48-4)38-31(36-26)24-12-10-9-11-13-24/h9-13,21,23,25,27,35H,5-8,14-20,22H2,1-4H3,(H,37,44)/t25-,27-/m0/s1.
What are the key properties of CID 87416103?
CID 87416103 has a molecular weight of 758.77 g/mol, XLogP of 2.23, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87416103 is sourced from PubChem (CID 87416103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).