[(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

C33H40Cl2FN5O5 — CID 67466387

About [(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

[(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 (PubChem CID 67466387) has the molecular formula C33H40Cl2FN5O5 and a molecular weight of 676.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 67466387
• Molecular Formula: C33H40Cl2FN5O5
• Molecular Weight: 676.62 g/mol
• Exact Mass: 675.24
• IUPAC Name: [(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
• SMILES: CC[C@H](C)C(NC(=O)[C@@]1(NC(=O)C([C@@H](C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
• InChI: InChI=1S/C33H40Cl2FN5O5/c1-5-17(3)26(29(37)42)39-31(44)33(12-11-25-23(15-33)22-13-20(34)14-24(35)27(22)38-25)40-30(43)28(18(4)6-2)41(32(45)46)16-19-7-9-21(36)10-8-19/h7-10,13-14,17-18,26,28,38H,5-6,11-12,15-16H2,1-4H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t17-,18-,26?,28?,33+/m0/s1
• InChIKey: WMHPJBOSBDTIRM-ZQHOQUAPSA-N
• XLogP: 5.57
• TPSA: 157.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.62
LogP ≤ 5	5.57
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 [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC[C@H](C)C(NC(=O)[C@@]1(NC(=O)C([C@@H](C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.

What is the InChIKey of [(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?

The InChIKey is WMHPJBOSBDTIRM-ZQHOQUAPSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O5/c1-5-17(3)26(29(37)42)39-31(44)33(12-11-25-23(15-33)22-13-20(34)14-24(35)27(22)38-25)40-30(43)28(18(4)6-2)41(32(45)46)16-19-7-9-21(36)10-8-19/h7-10,13-14,17-18,26,28,38H,5-6,11-12,15-16H2,1-4H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t17-,18-,26?,28?,33+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 676.62 g/mol, XLogP of 5.57, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 67466387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).