CID 165414251

C29H33N4O6S- — CID 165414251

IUPAC—
SMILESC=[S-](=O)C(O)C1C[C@@]2(CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C(=O)Nc1ccccc12
InChIInChI=1S/C29H33N4O6S/c1-16(2)12-22(31-25(34)21-13-17-19(30-21)10-7-11-24(17)39-3)26(35)33-15-29(14-23(33)27(36)40(4)38)18-8-5-6-9-20(18)32-28(29)37/h5-11,13,16,22-23,27,30,36H,4,12,14-15H2,1-3H3,(H,31,34)(H,32,37)/q-1/t22-,23?,27?,29-/m0/s1
InChIKeyNANKSNNFQILANV-UVFGIFBTSA-N
MW565.67 g/mol
LogP2.53
Rot. Bonds8

About CID 165414251

CID 165414251 (PubChem CID 165414251) has the molecular formula C29H33N4O6S- and a molecular weight of 565.67 g/mol.

Molecular Properties

Compound NameCID 165414251
PubChem CID165414251
Molecular FormulaC29H33N4O6S-
Molecular Weight565.67 g/mol
Exact Mass565.21
IUPAC Name—
SMILESC=[S-](=O)C(O)C1C[C@@]2(CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C(=O)Nc1ccccc12
InChIInChI=1S/C29H33N4O6S/c1-16(2)12-22(31-25(34)21-13-17-19(30-21)10-7-11-24(17)39-3)26(35)33-15-29(14-23(33)27(36)40(4)38)18-8-5-6-9-20(18)32-28(29)37/h5-11,13,16,22-23,27,30,36H,4,12,14-15H2,1-3H3,(H,31,34)(H,32,37)/q-1/t22-,23?,27?,29-/m0/s1
InChIKeyNANKSNNFQILANV-UVFGIFBTSA-N
XLogP2.53
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 165414250
CID 165414250
N-[(2S)-1-[(2'S,3R)-2'-(hydroxyiminomethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-6-isocyano-4-methoxy-1H-indole-2-carboxamide
CID 164812258
N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclobutyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 165414245
N-[(2R)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 165044380
N-[(2S)-1-[(2'S,3R)-2'-[2-(benzylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 165060302
N-[1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-2-propan-2-ylcyclopropyl]-4-methoxy-1H-indole-2-carboxamide
CID 163373681
N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 163373593
N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 165112491
N-[(2S)-1-[(2'S,3R)-2'-formyl-1-methyl-2-oxospiro[indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide;N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-1-methyl-2-oxospiro[indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide;N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 165083827
benzyl N-[(2S)-1-[(2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl (2'S,3R)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate;1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate;N-[(2S)-1-[(2'S,3R)-2'-formyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2'S,3R)-2'-(hydroxymethyl)spiro[1H-indole-3,4'-pyrrolidine]-2-one;hydrochloride
CID 164952090
methyl 3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)propanoate
CID 175458431
N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-5-methyl-1-oxohexan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
CID 167158593

Frequently Asked Questions

What is the IUPAC name of CID 165414251?
The IUPAC name of CID 165414251 (CID 165414251) is not available.
What is the SMILES notation for CID 165414251?
The canonical SMILES for CID 165414251 is C=[S-](=O)C(O)C1C[C@@]2(CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C(=O)Nc1ccccc12.
What is the InChIKey of CID 165414251?
The InChIKey is NANKSNNFQILANV-UVFGIFBTSA-N. The full InChI is InChI=1S/C29H33N4O6S/c1-16(2)12-22(31-25(34)21-13-17-19(30-21)10-7-11-24(17)39-3)26(35)33-15-29(14-23(33)27(36)40(4)38)18-8-5-6-9-20(18)32-28(29)37/h5-11,13,16,22-23,27,30,36H,4,12,14-15H2,1-3H3,(H,31,34)(H,32,37)/q-1/t22-,23?,27?,29-/m0/s1.
What are the key properties of CID 165414251?
CID 165414251 has a molecular weight of 565.67 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165414251 is sourced from PubChem (CID 165414251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).