2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate

C34H42Cl2FN5O5 — CID 11505771

IUPAC2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OCCc1ccccc1F)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C34H42Cl2FN5O5/c1-5-18(3)27(30(38)43)40-32(45)34(13-11-26-23(17-34)22-15-21(35)16-24(36)29(22)39-26)42-31(44)28(19(4)6-2)41-33(46)47-14-12-20-9-7-8-10-25(20)37/h7-10,15-16,18-19,27-28,39H,5-6,11-14,17H2,1-4H3,(H2,38,43)(H,40,45)(H,41,46)(H,42,44)/t18-,19?,27-,28?,34+/m0/s1
InChIKeyKTHGTIMNDONPMN-AURNEFIUSA-N
MW690.64 g/mol
LogP5.36
Rot. Bonds13

About 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate

2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11505771) has the molecular formula C34H42Cl2FN5O5 and a molecular weight of 690.64 g/mol. Its IUPAC name is 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11505771
Molecular FormulaC34H42Cl2FN5O5
Molecular Weight690.64 g/mol
Exact Mass689.25
IUPAC Name2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OCCc1ccccc1F)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C34H42Cl2FN5O5/c1-5-18(3)27(30(38)43)40-32(45)34(13-11-26-23(17-34)22-15-21(35)16-24(36)29(22)39-26)42-31(44)28(19(4)6-2)41-33(46)47-14-12-20-9-7-8-10-25(20)37/h7-10,15-16,18-19,27-28,39H,5-6,11-14,17H2,1-4H3,(H2,38,43)(H,40,45)(H,41,46)(H,42,44)/t18-,19?,27-,28?,34+/m0/s1
InChIKeyKTHGTIMNDONPMN-AURNEFIUSA-N
XLogP5.36
TPSA155.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.64
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate (CID 11505771) is 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OCCc1ccccc1F)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KTHGTIMNDONPMN-AURNEFIUSA-N. The full InChI is InChI=1S/C34H42Cl2FN5O5/c1-5-18(3)27(30(38)43)40-32(45)34(13-11-26-23(17-34)22-15-21(35)16-24(36)29(22)39-26)42-31(44)28(19(4)6-2)41-33(46)47-14-12-20-9-7-8-10-25(20)37/h7-10,15-16,18-19,27-28,39H,5-6,11-14,17H2,1-4H3,(H2,38,43)(H,40,45)(H,41,46)(H,42,44)/t18-,19?,27-,28?,34+/m0/s1.
What are the key properties of 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 690.64 g/mol, XLogP of 5.36, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)ethyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11505771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).