(2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C33H40Cl3N5O5 — CID 25216463

About (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

(2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 25216463) has the molecular formula C33H40Cl3N5O5 and a molecular weight of 693.07 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 25216463
• Molecular Formula: C33H40Cl3N5O5
• Molecular Weight: 693.07 g/mol
• Exact Mass: 691.21
• IUPAC Name: (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)CN(C(N)=O)C(=O)[C@@]1(NC(=O)C(NC(=O)OCc2ccccc2Cl)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
• InChI: InChI=1S/C33H40Cl3N5O5/c1-5-18(3)16-41(31(37)44)30(43)33(12-11-26-23(15-33)22-13-21(34)14-25(36)28(22)38-26)40-29(42)27(19(4)6-2)39-32(45)46-17-20-9-7-8-10-24(20)35/h7-10,13-14,18-19,27,38H,5-6,11-12,15-17H2,1-4H3,(H2,37,44)(H,39,45)(H,40,42)/t18-,19-,27?,33+/m0/s1
• InChIKey: PVZQULQRKHNSNL-YBKJOWEQSA-N
• XLogP: 6.77
• TPSA: 146.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.07
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
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 (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 25216463) is (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]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-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)CN(C(N)=O)C(=O)[C@@]1(NC(=O)C(NC(=O)OCc2ccccc2Cl)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.

What is the InChIKey of (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PVZQULQRKHNSNL-YBKJOWEQSA-N. The full InChI is InChI=1S/C33H40Cl3N5O5/c1-5-18(3)16-41(31(37)44)30(43)33(12-11-26-23(15-33)22-13-21(34)14-25(36)28(22)38-26)40-29(42)27(19(4)6-2)39-32(45)46-17-20-9-7-8-10-24(20)35/h7-10,13-14,18-19,27,38H,5-6,11-12,15-17H2,1-4H3,(H2,37,44)(H,39,45)(H,40,42)/t18-,19-,27?,33+/m0/s1.

What are the key properties of (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

(2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 693.07 g/mol, XLogP of 6.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[(3S)-1-[[(3R)-3-[carbamoyl-[(2S)-2-methylbutyl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 25216463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).