methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C71H88Br2ClN13O19 — CID 118018703

About methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 118018703) has the molecular formula C71H88Br2ClN13O19 and a molecular weight of 1622.82 g/mol. Its IUPAC name is methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 118018703
• Molecular Formula: C71H88Br2ClN13O19
• Molecular Weight: 1622.82 g/mol
• Exact Mass: 1619.44
• IUPAC Name: methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: COC(=O)c1cc2c3c(cc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(C)C)cc4)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl
• InChI: InChI=1S/C71H88Br2ClN13O19/c1-40(2)59(84-57(88)17-22-101-24-26-103-28-29-104-27-25-102-23-19-76-64(89)42-13-16-47-49(30-42)80-53(36-73)52(35-72)79-47)66(91)83-48(10-9-18-77-69(75)94)65(90)78-45-14-11-41(12-15-45)39-105-70(95)85(3)20-21-86(4)71(96)106-55-34-54-58(46-33-51(68(93)100-8)82-61(46)55)44(37-74)38-87(54)67(92)50-31-43-32-56(97-5)62(98-6)63(99-7)60(43)81-50/h11-16,30-34,40,44,48,59,81-82H,9-10,17-29,35-39H2,1-8H3,(H,76,89)(H,78,90)(H,83,91)(H,84,88)(H3,75,77,94)/t44-,48+,59+/m1/s1
• InChIKey: CFQYPPXIBLGFBG-PRHWKVKESA-N
• XLogP: 7.78
• TPSA: 399.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.82
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 118018703) is methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

What is the SMILES notation for methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The canonical SMILES for methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(C)C)cc4)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl.

What is the InChIKey of methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is CFQYPPXIBLGFBG-PRHWKVKESA-N. The full InChI is InChI=1S/C71H88Br2ClN13O19/c1-40(2)59(84-57(88)17-22-101-24-26-103-28-29-104-27-25-102-23-19-76-64(89)42-13-16-47-49(30-42)80-53(36-73)52(35-72)79-47)66(91)83-48(10-9-18-77-69(75)94)65(90)78-45-14-11-41(12-15-45)39-105-70(95)85(3)20-21-86(4)71(96)106-55-34-54-58(46-33-51(68(93)100-8)82-61(46)55)44(37-74)38-87(54)67(92)50-31-43-32-56(97-5)62(98-6)63(99-7)60(43)81-50/h11-16,30-34,40,44,48,59,81-82H,9-10,17-29,35-39H2,1-8H3,(H,76,89)(H,78,90)(H,83,91)(H,84,88)(H3,75,77,94)/t44-,48+,59+/m1/s1.

What are the key properties of methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 1622.82 g/mol, XLogP of 7.78, 40 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-4-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 118018703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).