CID 145317554

C47H75BN4O13S — CID 145317554

IUPAC—
SMILES[B]C(OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(=O)NCCCCC(NC(=O)COC(C)(C)CCOC(C)(C)CCOC)C(=O)NC(C)(C)CCOC(C)(S)N=C(C)C)c1)=C1CC1
InChIInChI=1S/C47H75BN4O13S/c1-30(2)51-47(9,66)62-23-18-44(3,4)52-42(56)35(50-38(54)29-63-46(7,8)20-24-61-45(5,6)19-22-59-10)13-11-12-21-49-41(55)34-25-31(28-60-40(48)32-15-16-32)14-17-36(34)64-39-27-33(53)26-37(65-39)43(57)58/h14,17,25,33,35,37,39,53,66H,11-13,15-16,18-24,26-29H2,1-10H3,(H,49,55)(H,50,54)(H,52,56)(H,57,58)
InChIKeyZHKLBGWJELCEIZ-UHFFFAOYSA-N
MW947.01 g/mol
LogP5.49
Rot. Bonds30

About CID 145317554

CID 145317554 (PubChem CID 145317554) has the molecular formula C47H75BN4O13S and a molecular weight of 947.01 g/mol.

Molecular Properties

Compound NameCID 145317554
PubChem CID145317554
Molecular FormulaC47H75BN4O13S
Molecular Weight947.01 g/mol
Exact Mass946.51
IUPAC Name—
SMILES[B]C(OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(=O)NCCCCC(NC(=O)COC(C)(C)CCOC(C)(C)CCOC)C(=O)NC(C)(C)CCOC(C)(S)N=C(C)C)c1)=C1CC1
InChIInChI=1S/C47H75BN4O13S/c1-30(2)51-47(9,66)62-23-18-44(3,4)52-42(56)35(50-38(54)29-63-46(7,8)20-24-61-45(5,6)19-22-59-10)13-11-12-21-49-41(55)34-25-31(28-60-40(48)32-15-16-32)14-17-36(34)64-39-27-33(53)26-37(65-39)43(57)58/h14,17,25,33,35,37,39,53,66H,11-13,15-16,18-24,26-29H2,1-10H3,(H,49,55)(H,50,54)(H,52,56)(H,57,58)
InChIKeyZHKLBGWJELCEIZ-UHFFFAOYSA-N
XLogP5.49
TPSA221.80 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500947.01
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,6S)-6-[4-(acetyloxymethyl)-2-[[1-[4-[[3-[2-[[5-(acetyloxymethyl)-2-[(2S,4S,6S)-6-carboxy-4-hydroxyoxan-2-yl]oxybenzoyl]amino]-2-methylpropoxy]-3-methylbutyl]-(3-methylbutanoyl)amino]-2-methylbutan-2-yl]oxy-2-methylpropan-2-yl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 167162990
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 167163062
6-[4-(acetyloxymethyl)-2-[2-[6-[(3,3-dimethyl-5-oxopentanoyl)-methylamino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154343
tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane
CID 145317463
(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154318
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 144831446
6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide
CID 129180464
N-[[3-ethoxy-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]methyl]pentanamide;6-[2-formamido-4-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;N-propylformamide
CID 176706185
CID 145317547
CID 145317547

Frequently Asked Questions

What is the IUPAC name of CID 145317554?
The IUPAC name of CID 145317554 (CID 145317554) is not available.
What is the SMILES notation for CID 145317554?
The canonical SMILES for CID 145317554 is [B]C(OCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(=O)NCCCCC(NC(=O)COC(C)(C)CCOC(C)(C)CCOC)C(=O)NC(C)(C)CCOC(C)(S)N=C(C)C)c1)=C1CC1.
What is the InChIKey of CID 145317554?
The InChIKey is ZHKLBGWJELCEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H75BN4O13S/c1-30(2)51-47(9,66)62-23-18-44(3,4)52-42(56)35(50-38(54)29-63-46(7,8)20-24-61-45(5,6)19-22-59-10)13-11-12-21-49-41(55)34-25-31(28-60-40(48)32-15-16-32)14-17-36(34)64-39-27-33(53)26-37(65-39)43(57)58/h14,17,25,33,35,37,39,53,66H,11-13,15-16,18-24,26-29H2,1-10H3,(H,49,55)(H,50,54)(H,52,56)(H,57,58).
What are the key properties of CID 145317554?
CID 145317554 has a molecular weight of 947.01 g/mol, XLogP of 5.49, 30 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145317554 is sourced from PubChem (CID 145317554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).