propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate

C39H47Cl2N5O7 — CID 162183119

About propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate

propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 162183119) has the molecular formula C39H47Cl2N5O7 and a molecular weight of 768.74 g/mol. Its IUPAC name is propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

• Compound Name: propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate
• PubChem CID: 162183119
• Molecular Formula: C39H47Cl2N5O7
• Molecular Weight: 768.74 g/mol
• Exact Mass: 767.29
• IUPAC Name: propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate
• SMILES: CCCOC(=O)c1noc([C@@H](CC(=O)[C@@]2(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)CC)CCc3[nH]c4c(Cl)cc(Cl)cc4c3C2)C(C)CC)n1
• InChI: InChI=1S/C39H47Cl2N5O7/c1-6-16-51-37(49)34-44-36(53-46-34)26(22(4)7-2)19-31(47)39(15-14-30-28(20-39)27-17-25(40)18-29(41)33(27)42-30)45-35(48)32(23(5)8-3)43-38(50)52-21-24-12-10-9-11-13-24/h9-13,17-18,22-23,26,32,42H,6-8,14-16,19-21H2,1-5H3,(H,43,50)(H,45,48)/t22?,23?,26-,32-,39+/m0/s1
• InChIKey: ZPHPDMRPKGQAPW-ZVFHXGTGSA-N
• XLogP: 7.90
• TPSA: 165.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.74
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
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 propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?

The IUPAC name of propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate (CID 162183119) is propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate.

What is the SMILES notation for propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?

The canonical SMILES for propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate is CCCOC(=O)c1noc([C@@H](CC(=O)[C@@]2(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)CC)CCc3[nH]c4c(Cl)cc(Cl)cc4c3C2)C(C)CC)n1.

What is the InChIKey of propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?

The InChIKey is ZPHPDMRPKGQAPW-ZVFHXGTGSA-N. The full InChI is InChI=1S/C39H47Cl2N5O7/c1-6-16-51-37(49)34-44-36(53-46-34)26(22(4)7-2)19-31(47)39(15-14-30-28(20-39)27-17-25(40)18-29(41)33(27)42-30)45-35(48)32(23(5)8-3)43-38(50)52-21-24-12-10-9-11-13-24/h9-13,17-18,22-23,26,32,42H,6-8,14-16,19-21H2,1-5H3,(H,43,50)(H,45,48)/t22?,23?,26-,32-,39+/m0/s1.

What are the key properties of propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate?

propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 768.74 g/mol, XLogP of 7.90, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[(3S)-1-[(3R)-6,8-dichloro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,2,4,9-tetrahydrocarbazol-3-yl]-4-methyl-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 162183119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).