6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid

C45H52ClN3O17 — CID 178065828

About 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid

6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid (PubChem CID 178065828) has the molecular formula C45H52ClN3O17 and a molecular weight of 942.37 g/mol. Its IUPAC name is 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid
• PubChem CID: 178065828
• Molecular Formula: C45H52ClN3O17
• Molecular Weight: 942.37 g/mol
• Exact Mass: 941.30
• IUPAC Name: 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)Oc3cc4c(c5ccccc35)[C@H](CCl)CN4C(=O)CCCCC(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C45H52ClN3O17/c1-25(50)61-38-39(62-26(2)51)41(63-27(3)52)43(66-40(38)42(56)59-6)64-30-17-15-28(16-18-30)24-60-44(57)47(4)19-20-48(5)45(58)65-34-21-33-37(32-12-8-7-11-31(32)34)29(22-46)23-49(33)35(53)13-9-10-14-36(54)55/h7-8,11-12,15-18,21,29,38-41,43H,9-10,13-14,19-20,22-24H2,1-6H3,(H,54,55)/t29-,38+,39+,40+,41-,43-/m1/s1
• InChIKey: ORDYBJGNOBDVLA-DOVWJCJTSA-N
• XLogP: 4.92
• TPSA: 240.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.37
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid?

The IUPAC name of 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid (CID 178065828) is 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid.

What is the SMILES notation for 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid?

The canonical SMILES for 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(C)CCN(C)C(=O)Oc3cc4c(c5ccccc35)[C@H](CCl)CN4C(=O)CCCCC(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid?

The InChIKey is ORDYBJGNOBDVLA-DOVWJCJTSA-N. The full InChI is InChI=1S/C45H52ClN3O17/c1-25(50)61-38-39(62-26(2)51)41(63-27(3)52)43(66-40(38)42(56)59-6)64-30-17-15-28(16-18-30)24-60-44(57)47(4)19-20-48(5)45(58)65-34-21-33-37(32-12-8-7-11-31(32)34)29(22-46)23-49(33)35(53)13-9-10-14-36(54)55/h7-8,11-12,15-18,21,29,38-41,43H,9-10,13-14,19-20,22-24H2,1-6H3,(H,54,55)/t29-,38+,39+,40+,41-,43-/m1/s1.

What are the key properties of 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid?

6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid has a molecular weight of 942.37 g/mol, XLogP of 4.92, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-(chloromethyl)-5-[methyl-[2-[methyl-[[4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexanoic acid is sourced from PubChem (CID 178065828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).