[(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]-[(2-methoxyphenyl)methyl]carbamic acid

C34H43Cl2N5O6 — CID 67465546

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]-[(2-methoxyphenyl)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]-[(2-methoxyphenyl)methyl]carbamic acid (PubChem CID 67465546) has the molecular formula C34H43Cl2N5O6 and a molecular weight of 688.65 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]-[(2-methoxyphenyl)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]-[(2-methoxyphenyl)methyl]carbamic acid
• PubChem CID: 67465546
• Molecular Formula: C34H43Cl2N5O6
• Molecular Weight: 688.65 g/mol
• Exact Mass: 687.26
• 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]-[(2-methoxyphenyl)methyl]carbamic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@@]1(NC(=O)C([C@@H](C)CC)N(Cc2ccccc2OC)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
• InChI: InChI=1S/C34H43Cl2N5O6/c1-6-18(3)27(30(37)42)39-32(44)34(13-12-25-23(16-34)22-14-21(35)15-24(36)28(22)38-25)40-31(43)29(19(4)7-2)41(33(45)46)17-20-10-8-9-11-26(20)47-5/h8-11,14-15,18-19,27,29,38H,6-7,12-13,16-17H2,1-5H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t18-,19-,27?,29?,34+/m0/s1
• InChIKey: JPSHCUHWZQBNDW-WKXGZFOPSA-N
• XLogP: 5.44
• TPSA: 166.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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]-[(2-methoxyphenyl)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]-[(2-methoxyphenyl)methyl]carbamic acid (CID 67465546) 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]-[(2-methoxyphenyl)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]-[(2-methoxyphenyl)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]-[(2-methoxyphenyl)methyl]carbamic acid is CC[C@H](C)C(NC(=O)[C@@]1(NC(=O)C([C@@H](C)CC)N(Cc2ccccc2OC)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]-[(2-methoxyphenyl)methyl]carbamic acid?

The InChIKey is JPSHCUHWZQBNDW-WKXGZFOPSA-N. The full InChI is InChI=1S/C34H43Cl2N5O6/c1-6-18(3)27(30(37)42)39-32(44)34(13-12-25-23(16-34)22-14-21(35)15-24(36)28(22)38-25)40-31(43)29(19(4)7-2)41(33(45)46)17-20-10-8-9-11-26(20)47-5/h8-11,14-15,18-19,27,29,38H,6-7,12-13,16-17H2,1-5H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t18-,19-,27?,29?,34+/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]-[(2-methoxyphenyl)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]-[(2-methoxyphenyl)methyl]carbamic acid has a molecular weight of 688.65 g/mol, XLogP of 5.44, 13 rotatable bonds, 5 hydrogen bond donors, and 5 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]-[(2-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 67465546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).