[(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

C34H38Cl2F3N5O7 — CID 140533789

IUPAC[(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
SMILESCCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)OC(=O)c2ccccc2OC(F)(F)F)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C34H38Cl2F3N5O7/c1-5-16(3)25(28(40)45)42-31(48)33(12-11-23-21(15-33)20-13-18(35)14-22(36)27(20)41-23)44-29(46)26(17(4)6-2)43-32(49)50-30(47)19-9-7-8-10-24(19)51-34(37,38)39/h7-10,13-14,16-17,25-26,41H,5-6,11-12,15H2,1-4H3,(H2,40,45)(H,42,48)(H,43,49)(H,44,46)/t16?,17?,25-,26-,33+/m0/s1
InChIKeyBJCATRLFCXBPKY-NKRKXTMGSA-N
MW756.61 g/mol
LogP5.71
Rot. Bonds12

About [(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

[(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 (PubChem CID 140533789) has the molecular formula C34H38Cl2F3N5O7 and a molecular weight of 756.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140533789
Molecular FormulaC34H38Cl2F3N5O7
Molecular Weight756.61 g/mol
Exact Mass755.21
IUPAC Name[(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
SMILESCCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)OC(=O)c2ccccc2OC(F)(F)F)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C34H38Cl2F3N5O7/c1-5-16(3)25(28(40)45)42-31(48)33(12-11-23-21(15-33)20-13-18(35)14-22(36)27(20)41-23)44-29(46)26(17(4)6-2)43-32(49)50-30(47)19-9-7-8-10-24(19)51-34(37,38)39/h7-10,13-14,16-17,25-26,41H,5-6,11-12,15H2,1-4H3,(H2,40,45)(H,42,48)(H,43,49)(H,44,46)/t16?,17?,25-,26-,33+/m0/s1
InChIKeyBJCATRLFCXBPKY-NKRKXTMGSA-N
XLogP5.71
TPSA181.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.61
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)OC(=O)c2ccccc2OC(F)(F)F)C(C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of [(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?
The InChIKey is BJCATRLFCXBPKY-NKRKXTMGSA-N. The full InChI is InChI=1S/C34H38Cl2F3N5O7/c1-5-16(3)25(28(40)45)42-31(48)33(12-11-23-21(15-33)20-13-18(35)14-22(36)27(20)41-23)44-29(46)26(17(4)6-2)43-32(49)50-30(47)19-9-7-8-10-24(19)51-34(37,38)39/h7-10,13-14,16-17,25-26,41H,5-6,11-12,15H2,1-4H3,(H2,40,45)(H,42,48)(H,43,49)(H,44,46)/t16?,17?,25-,26-,33+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 756.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140533789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).