benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C36H45Cl2N5O4 — CID 158253991

IUPACbenzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@]1(CC[C@H](c2nc(C)no2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C36H45Cl2N5O4/c1-6-21(3)26(34-39-23(5)43-47-34)13-15-36(16-14-30-28(19-36)27-17-25(37)18-29(38)32(27)40-30)42-33(44)31(22(4)7-2)41-35(45)46-20-24-11-9-8-10-12-24/h8-12,17-18,21-22,26,31,40H,6-7,13-16,19-20H2,1-5H3,(H,41,45)(H,42,44)/t21?,22?,26-,31-,36+/m0/s1
InChIKeyGHBBAQJNBLPJNJ-WAKAGZNKSA-N
MW682.69 g/mol
LogP8.46
Rot. Bonds13

About benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 158253991) has the molecular formula C36H45Cl2N5O4 and a molecular weight of 682.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID158253991
Molecular FormulaC36H45Cl2N5O4
Molecular Weight682.69 g/mol
Exact Mass681.28
IUPAC Namebenzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@]1(CC[C@H](c2nc(C)no2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C36H45Cl2N5O4/c1-6-21(3)26(34-39-23(5)43-47-34)13-15-36(16-14-30-28(19-36)27-17-25(37)18-29(38)32(27)40-30)42-33(44)31(22(4)7-2)41-35(45)46-20-24-11-9-8-10-12-24/h8-12,17-18,21-22,26,31,40H,6-7,13-16,19-20H2,1-5H3,(H,41,45)(H,42,44)/t21?,22?,26-,31-,36+/m0/s1
InChIKeyGHBBAQJNBLPJNJ-WAKAGZNKSA-N
XLogP8.46
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-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

propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate
CID 162183119
methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate
CID 69137368
benzyl N-[1-[[(3R)-3-[[1-(5-amino-1,3,4-oxadiazol-2-yl)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 67292789
(2-methylphenyl)methyl N-[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 69043879
benzyl N-[1-[[(3R)-6,8-dichloro-3-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 67291673
benzyl N-[(2S)-1-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90925736
(2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 25216463
benzyl N-[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 73049298
bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate
CID 141257425
ethyl 5-[(1S)-1-[[(3R)-6,8-dichloro-3-[(5S)-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-6H-1,3,4-oxadiazine-2-carboxylate
CID 163475952
[6,8-dichloro-3-[[2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl] N-(1-amino-3-methyl-1-oxopentan-2-yl)carbamate
CID 69276799
(3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
CID 68949661

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 158253991) is benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@]1(CC[C@H](c2nc(C)no2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GHBBAQJNBLPJNJ-WAKAGZNKSA-N. The full InChI is InChI=1S/C36H45Cl2N5O4/c1-6-21(3)26(34-39-23(5)43-47-34)13-15-36(16-14-30-28(19-36)27-17-25(37)18-29(38)32(27)40-30)42-33(44)31(22(4)7-2)41-35(45)46-20-24-11-9-8-10-12-24/h8-12,17-18,21-22,26,31,40H,6-7,13-16,19-20H2,1-5H3,(H,41,45)(H,42,44)/t21?,22?,26-,31-,36+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 682.69 g/mol, XLogP of 8.46, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(3R)-6,8-dichloro-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)hexyl]-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 158253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).