N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide

C37H50N4O4S — CID 10439655

IUPACN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide
SMILESCCc1c[nH]c2c(N(c3ccccc3)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12
InChIInChI=1S/C37H50N4O4S/c1-7-28-24-38-35-31(28)22-29(23-33(35)41(46(6,44)45)30-18-12-9-13-19-30)36(43)40-32(21-27-16-10-8-11-17-27)34(42)25-39-37(4,5)20-14-15-26(2)3/h8-13,16-19,22-24,26,32,34,38-39,42H,7,14-15,20-21,25H2,1-6H3,(H,40,43)/t32-,34+/m0/s1
InChIKeyCNTONTVAMHTARU-UZNNEEJFSA-N
MW646.90 g/mol
LogP6.72
Rot. Bonds16

About N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide

N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide (PubChem CID 10439655) has the molecular formula C37H50N4O4S and a molecular weight of 646.90 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide
PubChem CID10439655
Molecular FormulaC37H50N4O4S
Molecular Weight646.90 g/mol
Exact Mass646.36
IUPAC NameN-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide
SMILESCCc1c[nH]c2c(N(c3ccccc3)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12
InChIInChI=1S/C37H50N4O4S/c1-7-28-24-38-35-31(28)22-29(23-33(35)41(46(6,44)45)30-18-12-9-13-19-30)36(43)40-32(21-27-16-10-8-11-17-27)34(42)25-39-37(4,5)20-14-15-26(2)3/h8-13,16-19,22-24,26,32,34,38-39,42H,7,14-15,20-21,25H2,1-6H3,(H,40,43)/t32-,34+/m0/s1
InChIKeyCNTONTVAMHTARU-UZNNEEJFSA-N
XLogP6.72
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.90
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide with MolForge

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Related Compounds

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11168125
6,6,5 Tricyclic sulfonamide, 27
CID 11178891
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11215541
7,6,5 Tricyclic sulfonamide, 38
CID 11227304
6,6,5 Tricyclic sulfonamide, 23
CID 11227430
6,6,5 Tricyclic sulfonamide, 25
CID 11250223
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11284421
3-ethyl-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11295726
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-7-Ethyl-1-Methyl-3,4-Dihydro-1h-[1,2,5]thiadiazepino[3,4,5-Hi]indole-9-Carboxamide 2,2-Dioxide
CID 11296859
N-[(2S,3R)-4-[(2,6-dimethylheptan-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10$l^{6}-thia-1,9-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11308212
N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11329962
7,6,5 Tricyclic sulfonamide, 37
CID 11377351

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide (CID 10439655) is N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide is CCc1c[nH]c2c(N(c3ccccc3)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)CCCC(C)C)cc12.
What is the InChIKey of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide?
The InChIKey is CNTONTVAMHTARU-UZNNEEJFSA-N. The full InChI is InChI=1S/C37H50N4O4S/c1-7-28-24-38-35-31(28)22-29(23-33(35)41(46(6,44)45)30-18-12-9-13-19-30)36(43)40-32(21-27-16-10-8-11-17-27)34(42)25-39-37(4,5)20-14-15-26(2)3/h8-13,16-19,22-24,26,32,34,38-39,42H,7,14-15,20-21,25H2,1-6H3,(H,40,43)/t32-,34+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide?
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide has a molecular weight of 646.90 g/mol, XLogP of 6.72, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-7-(N-methylsulfonylanilino)-1H-indole-5-carboxamide is sourced from PubChem (CID 10439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).