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

C37H41Cl2N5O5 — CID 90925736

IUPACbenzyl 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
SMILESCC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCc2ccccc2)NC(=O)OCc2ccccc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C37H41Cl2N5O5/c1-3-22(2)31(33(40)45)43-35(47)37(17-16-29-27(20-37)26-18-25(38)19-28(39)32(26)41-29)44-34(46)30(15-14-23-10-6-4-7-11-23)42-36(48)49-21-24-12-8-5-9-13-24/h4-13,18-19,22,30-31,41H,3,14-17,20-21H2,1-2H3,(H2,40,45)(H,42,48)(H,43,47)(H,44,46)/t22-,30-,31-,37+/m0/s1
InChIKeyCWIJOYIYWHOLFF-WELJJBAASA-N
MW706.67 g/mol
LogP5.76
Rot. Bonds13

About 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

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 (PubChem CID 90925736) has the molecular formula C37H41Cl2N5O5 and a molecular weight of 706.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID90925736
Molecular FormulaC37H41Cl2N5O5
Molecular Weight706.67 g/mol
Exact Mass705.25
IUPAC Namebenzyl 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
SMILESCC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCc2ccccc2)NC(=O)OCc2ccccc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C37H41Cl2N5O5/c1-3-22(2)31(33(40)45)43-35(47)37(17-16-29-27(20-37)26-18-25(38)19-28(39)32(26)41-29)44-34(46)30(15-14-23-10-6-4-7-11-23)42-36(48)49-21-24-12-8-5-9-13-24/h4-13,18-19,22,30-31,41H,3,14-17,20-21H2,1-2H3,(H2,40,45)(H,42,48)(H,43,47)(H,44,46)/t22-,30-,31-,37+/m0/s1
InChIKeyCWIJOYIYWHOLFF-WELJJBAASA-N
XLogP5.76
TPSA155.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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-[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
[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid
CID 87770199
[(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
[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
2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid
CID 69292997
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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCc2ccccc2)NC(=O)OCc2ccccc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of 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?
The InChIKey is CWIJOYIYWHOLFF-WELJJBAASA-N. The full InChI is InChI=1S/C37H41Cl2N5O5/c1-3-22(2)31(33(40)45)43-35(47)37(17-16-29-27(20-37)26-18-25(38)19-28(39)32(26)41-29)44-34(46)30(15-14-23-10-6-4-7-11-23)42-36(48)49-21-24-12-8-5-9-13-24/h4-13,18-19,22,30-31,41H,3,14-17,20-21H2,1-2H3,(H2,40,45)(H,42,48)(H,43,47)(H,44,46)/t22-,30-,31-,37+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 706.67 g/mol, XLogP of 5.76, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90925736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).