CID 90914540

C32H38BN5O8S — CID 90914540

IUPAC—
SMILES[B]C(=O)N[C@@H]1CCCCCC=CC2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccnc4cc(OC)ccc34)CN2C1=O
InChIInChI=1S/C32H38BN5O8S/c1-45-20-9-12-23-25(15-20)34-14-13-27(23)46-21-16-26-28(39)36-32(30(41)37-47(43,44)22-10-11-22)17-19(32)7-5-3-2-4-6-8-24(35-31(33)42)29(40)38(26)18-21/h5,7,9,12-15,19,21-22,24,26H,2-4,6,8,10-11,16-18H2,1H3,(H,35,42)(H,36,39)(H,37,41)/t19?,21-,24-,26+,32-/m1/s1
InChIKeyCTYMQSMNXAZCBN-KYALWGHVSA-N
MW663.56 g/mol
LogP1.84
Rot. Bonds7

About CID 90914540

CID 90914540 (PubChem CID 90914540) has the molecular formula C32H38BN5O8S and a molecular weight of 663.56 g/mol.

Molecular Properties

Compound NameCID 90914540
PubChem CID90914540
Molecular FormulaC32H38BN5O8S
Molecular Weight663.56 g/mol
Exact Mass663.25
IUPAC Name—
SMILES[B]C(=O)N[C@@H]1CCCCCC=CC2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccnc4cc(OC)ccc34)CN2C1=O
InChIInChI=1S/C32H38BN5O8S/c1-45-20-9-12-23-25(15-20)34-14-13-27(23)46-21-16-26-28(39)36-32(30(41)37-47(43,44)22-10-11-22)17-19(32)7-5-3-2-4-6-8-24(35-31(33)42)29(40)38(26)18-21/h5,7,9,12-15,19,21-22,24,26H,2-4,6,8,10-11,16-18H2,1H3,(H,35,42)(H,36,39)(H,37,41)/t19?,21-,24-,26+,32-/m1/s1
InChIKeyCTYMQSMNXAZCBN-KYALWGHVSA-N
XLogP1.84
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.56
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 59990358
CID 59990358
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
(1S,4R,6S,7Z,14S,18R)-18-(7-methoxyquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 20842580
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
(1S,4R,6R,7Z,14R,18R)-14-[2-(cyclopentylamino)-2-oxoethyl]-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59367454
CID 90983056
CID 90983056
CID 158841860
CID 158841860
cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-methoxy-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70949394
cyclopentyl N-[(1S,4R,6S,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[(3-methoxy-7-methyl-[1]benzofuro[3,2-b]quinolin-11-yl)oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 44512335
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 44580217
tert-butyl N-[(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164622966

Frequently Asked Questions

What is the IUPAC name of CID 90914540?
The IUPAC name of CID 90914540 (CID 90914540) is not available.
What is the SMILES notation for CID 90914540?
The canonical SMILES for CID 90914540 is [B]C(=O)N[C@@H]1CCCCCC=CC2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccnc4cc(OC)ccc34)CN2C1=O.
What is the InChIKey of CID 90914540?
The InChIKey is CTYMQSMNXAZCBN-KYALWGHVSA-N. The full InChI is InChI=1S/C32H38BN5O8S/c1-45-20-9-12-23-25(15-20)34-14-13-27(23)46-21-16-26-28(39)36-32(30(41)37-47(43,44)22-10-11-22)17-19(32)7-5-3-2-4-6-8-24(35-31(33)42)29(40)38(26)18-21/h5,7,9,12-15,19,21-22,24,26H,2-4,6,8,10-11,16-18H2,1H3,(H,35,42)(H,36,39)(H,37,41)/t19?,21-,24-,26+,32-/m1/s1.
What are the key properties of CID 90914540?
CID 90914540 has a molecular weight of 663.56 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90914540 is sourced from PubChem (CID 90914540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).