(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

C34H43Cl2N5O5 — CID 69043879

IUPAC(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
SMILESCCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)OCc2ccccc2C)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C34H43Cl2N5O5/c1-6-18(3)27(30(37)42)39-32(44)34(13-12-26-24(16-34)23-14-22(35)15-25(36)29(23)38-26)41-31(43)28(19(4)7-2)40-33(45)46-17-21-11-9-8-10-20(21)5/h8-11,14-15,18-19,27-28,38H,6-7,12-13,16-17H2,1-5H3,(H2,37,42)(H,39,44)(H,40,45)(H,41,43)/t18?,19?,27-,28-,34+/m0/s1
InChIKeyTWTSSKAEPYIBKE-HDDYEJDFSA-N
MW672.65 g/mol
LogP5.48
Rot. Bonds12

About (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

(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 (PubChem CID 69043879) has the molecular formula C34H43Cl2N5O5 and a molecular weight of 672.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69043879
Molecular FormulaC34H43Cl2N5O5
Molecular Weight672.65 g/mol
Exact Mass671.26
IUPAC Name(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
SMILESCCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)OCc2ccccc2C)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C34H43Cl2N5O5/c1-6-18(3)27(30(37)42)39-32(44)34(13-12-26-24(16-34)23-14-22(35)15-25(36)29(23)38-26)41-31(43)28(19(4)7-2)40-33(45)46-17-21-11-9-8-10-20(21)5/h8-11,14-15,18-19,27-28,38H,6-7,12-13,16-17H2,1-5H3,(H2,37,42)(H,39,44)(H,40,45)(H,41,43)/t18?,19?,27-,28-,34+/m0/s1
InChIKeyTWTSSKAEPYIBKE-HDDYEJDFSA-N
XLogP5.48
TPSA155.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.65
LogP ≤ 55.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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]-[(2-methylphenyl)methyl]carbamic acid
CID 67466434
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-[[(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
(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
CID 25157390
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
[(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
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
[(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]-[(2-methoxyphenyl)methyl]carbamic acid
CID 67465546
(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
[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)OCc2ccccc2C)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is TWTSSKAEPYIBKE-HDDYEJDFSA-N. The full InChI is InChI=1S/C34H43Cl2N5O5/c1-6-18(3)27(30(37)42)39-32(44)34(13-12-26-24(16-34)23-14-22(35)15-25(36)29(23)38-26)41-31(43)28(19(4)7-2)40-33(45)46-17-21-11-9-8-10-20(21)5/h8-11,14-15,18-19,27-28,38H,6-7,12-13,16-17H2,1-5H3,(H2,37,42)(H,39,44)(H,40,45)(H,41,43)/t18?,19?,27-,28-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.65 g/mol, XLogP of 5.48, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69043879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).