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

C34H41Cl2N7O5 — CID 67292789

IUPACbenzyl 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
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)NC(c2nnc(N)o2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C34H41Cl2N7O5/c1-5-18(3)26(40-33(46)47-17-20-10-8-7-9-11-20)29(44)41-34(31(45)39-27(19(4)6-2)30-42-43-32(37)48-30)13-12-25-23(16-34)22-14-21(35)15-24(36)28(22)38-25/h7-11,14-15,18-19,26-27,38H,5-6,12-13,16-17H2,1-4H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t18?,19?,26?,27?,34-/m1/s1
InChIKeyQBSFUNNQEXFFSX-JIOALLARSA-N
MW698.65 g/mol
LogP6.03
Rot. Bonds12

About 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

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 (PubChem CID 67292789) has the molecular formula C34H41Cl2N7O5 and a molecular weight of 698.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID67292789
Molecular FormulaC34H41Cl2N7O5
Molecular Weight698.65 g/mol
Exact Mass697.25
IUPAC Namebenzyl 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
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)NC(c2nnc(N)o2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C34H41Cl2N7O5/c1-5-18(3)26(40-33(46)47-17-20-10-8-7-9-11-20)29(44)41-34(31(45)39-27(19(4)6-2)30-42-43-32(37)48-30)13-12-25-23(16-34)22-14-21(35)15-24(36)28(22)38-25/h7-11,14-15,18-19,26-27,38H,5-6,12-13,16-17H2,1-4H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t18?,19?,26?,27?,34-/m1/s1
InChIKeyQBSFUNNQEXFFSX-JIOALLARSA-N
XLogP6.03
TPSA177.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[(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
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-[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
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
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
(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-[(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
[(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]carbamoyl 2-(trifluoromethoxy)benzoate
CID 140533789
[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]-5,5,5-trifluoro-3,4-dimethyl-1-oxopentan-2-yl]-benzylcarbamic acid
CID 67466334
[(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]-[(4-fluorophenyl)methyl]carbamic acid
CID 67466389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)NC(c2nnc(N)o2)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of 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?
The InChIKey is QBSFUNNQEXFFSX-JIOALLARSA-N. The full InChI is InChI=1S/C34H41Cl2N7O5/c1-5-18(3)26(40-33(46)47-17-20-10-8-7-9-11-20)29(44)41-34(31(45)39-27(19(4)6-2)30-42-43-32(37)48-30)13-12-25-23(16-34)22-14-21(35)15-24(36)28(22)38-25/h7-11,14-15,18-19,26-27,38H,5-6,12-13,16-17H2,1-4H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,44)/t18?,19?,26?,27?,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 698.65 g/mol, XLogP of 6.03, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67292789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).