[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

C34H40Cl2F3N5O5 — CID 67466334

About [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

[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 (PubChem CID 67466334) has the molecular formula C34H40Cl2F3N5O5 and a molecular weight of 726.62 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 67466334
• Molecular Formula: C34H40Cl2F3N5O5
• Molecular Weight: 726.62 g/mol
• Exact Mass: 725.24
• IUPAC Name: [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
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)C(C(C)C(C)C(F)(F)F)N(Cc2ccccc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
• InChI: InChI=1S/C34H40Cl2F3N5O5/c1-5-17(2)26(29(40)45)42-31(47)33(12-11-25-23(15-33)22-13-21(35)14-24(36)27(22)41-25)43-30(46)28(18(3)19(4)34(37,38)39)44(32(48)49)16-20-9-7-6-8-10-20/h6-10,13-14,17-19,26,28,41H,5,11-12,15-16H2,1-4H3,(H2,40,45)(H,42,47)(H,43,46)(H,48,49)/t17-,18?,19?,26-,28?,33+/m0/s1
• InChIKey: PQAXOXZDXQWPKB-OURQLKJPSA-N
• XLogP: 6.22
• TPSA: 157.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.62
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)C(C(C)C(C)C(F)(F)F)N(Cc2ccccc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.

What is the InChIKey of [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?

The InChIKey is PQAXOXZDXQWPKB-OURQLKJPSA-N. The full InChI is InChI=1S/C34H40Cl2F3N5O5/c1-5-17(2)26(29(40)45)42-31(47)33(12-11-25-23(15-33)22-13-21(35)14-24(36)27(22)41-25)43-30(46)28(18(3)19(4)34(37,38)39)44(32(48)49)16-20-9-7-6-8-10-20/h6-10,13-14,17-19,26,28,41H,5,11-12,15-16H2,1-4H3,(H2,40,45)(H,42,47)(H,43,46)(H,48,49)/t17-,18?,19?,26-,28?,33+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 726.62 g/mol, XLogP of 6.22, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 67466334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).