(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C33H40Cl2FN5O4 — CID 25157390

About (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 25157390) has the molecular formula C33H40Cl2FN5O4 and a molecular weight of 660.62 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• PubChem CID: 25157390
• Molecular Formula: C33H40Cl2FN5O4
• Molecular Weight: 660.62 g/mol
• Exact Mass: 659.24
• IUPAC Name: (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
• SMILES: CCC(C)[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
• InChI: InChI=1S/C33H40Cl2FN5O4/c1-5-17(3)27(30(37)43)40-32(45)33(11-10-25-23(16-33)22-14-20(34)15-24(35)29(22)38-25)41-31(44)28(18(4)6-2)39-26(42)13-19-8-7-9-21(36)12-19/h7-9,12,14-15,17-18,27-28,38H,5-6,10-11,13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)/t17-,18?,27?,28-,33+/m0/s1
• InChIKey: ICAIOBMLSLIYOV-FHHWMBSYSA-N
• XLogP: 4.75
• TPSA: 146.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	4.75
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 (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The IUPAC name of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 25157390) is (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

What is the SMILES notation for (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The canonical SMILES for (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@]1(C(=O)NC(C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.

What is the InChIKey of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

The InChIKey is ICAIOBMLSLIYOV-FHHWMBSYSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O4/c1-5-17(3)27(30(37)43)40-32(45)33(11-10-25-23(16-33)22-14-20(34)15-24(35)29(22)38-25)41-31(44)28(18(4)6-2)39-26(42)13-19-8-7-9-21(36)12-19/h7-9,12,14-15,17-18,27-28,38H,5-6,10-11,13,16H2,1-4H3,(H2,37,43)(H,39,42)(H,40,45)(H,41,44)/t17-,18?,27?,28-,33+/m0/s1.

What are the key properties of (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?

(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 660.62 g/mol, XLogP of 4.75, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 25157390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).