methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate

C36H42Cl2N6O7 — CID 69137368

About methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate

methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 69137368) has the molecular formula C36H42Cl2N6O7 and a molecular weight of 741.67 g/mol. Its IUPAC name is methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate
• PubChem CID: 69137368
• Molecular Formula: C36H42Cl2N6O7
• Molecular Weight: 741.67 g/mol
• Exact Mass: 740.25
• IUPAC Name: methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@]1(C(=O)NC(C)(CC)Cc2nc(C(=O)OC)no2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
• InChI: InChI=1S/C36H42Cl2N6O7/c1-6-20(3)28(41-34(48)50-19-21-11-9-8-10-12-21)31(45)42-36(14-13-26-24(17-36)23-15-22(37)16-25(38)29(23)39-26)33(47)43-35(4,7-2)18-27-40-30(44-51-27)32(46)49-5/h8-12,15-16,20,28,39H,6-7,13-14,17-19H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t20-,28-,35?,36-/m0/s1
• InChIKey: DQACYIKBLOTOHX-HDLIQJMJSA-N
• XLogP: 5.86
• TPSA: 177.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.67
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate?

The IUPAC name of methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate (CID 69137368) is methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@]1(C(=O)NC(C)(CC)Cc2nc(C(=O)OC)no2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.

What is the InChIKey of methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate?

The InChIKey is DQACYIKBLOTOHX-HDLIQJMJSA-N. The full InChI is InChI=1S/C36H42Cl2N6O7/c1-6-20(3)28(41-34(48)50-19-21-11-9-8-10-12-21)31(45)42-36(14-13-26-24(17-36)23-15-22(37)16-25(38)29(23)39-26)33(47)43-35(4,7-2)18-27-40-30(44-51-27)32(46)49-5/h8-12,15-16,20,28,39H,6-7,13-14,17-19H2,1-5H3,(H,41,48)(H,42,45)(H,43,47)/t20-,28-,35?,36-/m0/s1.

What are the key properties of methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate?

methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 741.67 g/mol, XLogP of 5.86, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[(3S)-6,8-dichloro-3-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carbonyl]amino]-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 69137368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).