tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate

C36H51ClN6O8S — CID 71021763

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate
SMILESCC(C)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C36H51ClN6O8S/c1-21(2)9-7-6-8-10-27(40-34(48)51-35(3,4)5)32(46)43-20-24(38-30(44)28-18-22-17-23(37)11-14-26(22)39-28)19-29(43)31(45)41-36(15-16-36)33(47)42-52(49,50)25-12-13-25/h11,14,17-18,21,24-25,27,29,39H,6-10,12-13,15-16,19-20H2,1-5H3,(H,38,44)(H,40,48)(H,41,45)(H,42,47)/t24-,27+,29+/m1/s1
InChIKeyYHUZDLIXSFSTIQ-QXGAZULMSA-N
MW763.36 g/mol
LogP4.28
Rot. Bonds15

About tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate (PubChem CID 71021763) has the molecular formula C36H51ClN6O8S and a molecular weight of 763.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate
PubChem CID71021763
Molecular FormulaC36H51ClN6O8S
Molecular Weight763.36 g/mol
Exact Mass762.32
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate
SMILESCC(C)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C36H51ClN6O8S/c1-21(2)9-7-6-8-10-27(40-34(48)51-35(3,4)5)32(46)43-20-24(38-30(44)28-18-22-17-23(37)11-14-26(22)39-28)19-29(43)31(45)41-36(15-16-36)33(47)42-52(49,50)25-12-13-25/h11,14,17-18,21,24-25,27,29,39H,6-10,12-13,15-16,19-20H2,1-5H3,(H,38,44)(H,40,48)(H,41,45)(H,42,47)/t24-,27+,29+/m1/s1
InChIKeyYHUZDLIXSFSTIQ-QXGAZULMSA-N
XLogP4.28
TPSA195.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.36
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2S,4R)-4-[(4-methoxybenzoyl)amino]-1-[(2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 71021738
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
CID 71031827
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[(4-fluoro-1,3,3a,7a-tetrahydroisoindol-2-yl)methoxy]pyrrolidin-1-yl]-1-oxodec-8-en-2-yl]carbamate
CID 123505992
[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
CID 70952735
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-3-methylidenecyclobutyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 130178886
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 20769331
tert-butyl N-[(2S)-1-[(2S,4S)-2-[[(2S)-1-(cyclopropylsulfonylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-4-[[2-(2,3-dimethylanilino)benzoyl]amino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 122184504
[(1S,3R,4S)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 59677041
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-8-methyl-1,5-dioxonon-6-en-2-yl]carbamate
CID 75577551
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
CID 91007944
[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 70863719
1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate (CID 71021763) is tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate is CC(C)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate?
The InChIKey is YHUZDLIXSFSTIQ-QXGAZULMSA-N. The full InChI is InChI=1S/C36H51ClN6O8S/c1-21(2)9-7-6-8-10-27(40-34(48)51-35(3,4)5)32(46)43-20-24(38-30(44)28-18-22-17-23(37)11-14-26(22)39-28)19-29(43)31(45)41-36(15-16-36)33(47)42-52(49,50)25-12-13-25/h11,14,17-18,21,24-25,27,29,39H,6-10,12-13,15-16,19-20H2,1-5H3,(H,38,44)(H,40,48)(H,41,45)(H,42,47)/t24-,27+,29+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate has a molecular weight of 763.36 g/mol, XLogP of 4.28, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate is sourced from PubChem (CID 71021763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).