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

C33H39Cl2N5O4 — CID 67291673

IUPACbenzyl 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
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)N[C@H](C#N)CC(C)C)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H39Cl2N5O4/c1-5-20(4)28(39-32(43)44-18-21-9-7-6-8-10-21)30(41)40-33(31(42)37-23(17-36)13-19(2)3)12-11-27-25(16-33)24-14-22(34)15-26(35)29(24)38-27/h6-10,14-15,19-20,23,28,38H,5,11-13,16,18H2,1-4H3,(H,37,42)(H,39,43)(H,40,41)/t20?,23-,28?,33+/m0/s1
InChIKeyJAVGHCJUYFCTGD-GATKISBGSA-N
MW640.61 g/mol
LogP6.21
Rot. Bonds11

About 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

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 (PubChem CID 67291673) has the molecular formula C33H39Cl2N5O4 and a molecular weight of 640.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID67291673
Molecular FormulaC33H39Cl2N5O4
Molecular Weight640.61 g/mol
Exact Mass639.24
IUPAC Namebenzyl 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
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)N[C@H](C#N)CC(C)C)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H39Cl2N5O4/c1-5-20(4)28(39-32(43)44-18-21-9-7-6-8-10-21)30(41)40-33(31(42)37-23(17-36)13-19(2)3)12-11-27-25(16-33)24-14-22(34)15-26(35)29(24)38-27/h6-10,14-15,19-20,23,28,38H,5,11-13,16,18H2,1-4H3,(H,37,42)(H,39,43)(H,40,41)/t20?,23-,28?,33+/m0/s1
InChIKeyJAVGHCJUYFCTGD-GATKISBGSA-N
XLogP6.21
TPSA136.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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)-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
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
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
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
(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
[(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
[(3S)-1-[[(3R)-3-[[(3S)-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 67466387
[(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid
CID 87409201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@]1(C(=O)N[C@H](C#N)CC(C)C)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of 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?
The InChIKey is JAVGHCJUYFCTGD-GATKISBGSA-N. The full InChI is InChI=1S/C33H39Cl2N5O4/c1-5-20(4)28(39-32(43)44-18-21-9-7-6-8-10-21)30(41)40-33(31(42)37-23(17-36)13-19(2)3)12-11-27-25(16-33)24-14-22(34)15-26(35)29(24)38-27/h6-10,14-15,19-20,23,28,38H,5,11-13,16,18H2,1-4H3,(H,37,42)(H,39,43)(H,40,41)/t20?,23-,28?,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.61 g/mol, XLogP of 6.21, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67291673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).