methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C133H190N22O35 — CID 159318278

About methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 159318278) has the molecular formula C133H190N22O35 and a molecular weight of 2657.10 g/mol. Its IUPAC name is methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 159318278
• Molecular Formula: C133H190N22O35
• Molecular Weight: 2657.10 g/mol
• Exact Mass: 2655.38
• IUPAC Name: methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCN[C@H](C(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C(=O)OC)c(C)[nH]c24)[C@H](CC)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3o2)cc1)C(C)C.CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCN[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C(=O)OC)c(C)[nH]c24)[C@H](CC)CN3C(=O)c2cc3cc(OC)ccc3o2)cc1)C(C)C
• InChI: InChI=1S/C68H99N11O17.C65H91N11O18/c1-11-47-42-79(65(84)55-40-48-39-50(20-21-53(48)95-55)93-32-29-76(6)7)52-41-54(62-60(59(47)52)58(45(5)73-62)66(85)88-10)96-68(87)78(9)28-27-77(8)67(86)94-43-46-16-18-49(19-17-46)74-63(82)51(15-13-14-23-69)75-64(83)61(44(3)4)72-25-24-70-57(81)22-30-89-33-35-91-37-38-92-36-34-90-31-26-71-56(80)12-2;1-10-43-38-76(61(81)51-36-44-35-46(86-8)18-19-49(44)93-51)48-37-50(58-56(55(43)48)54(41(5)71-58)62(82)87-9)94-65(85)75(7)26-25-74(6)64(84)92-39-42-14-16-45(17-15-42)72-59(79)47(13-12-21-70-63(66)83)73-60(80)57(40(3)4)69-23-22-67-53(78)20-27-88-29-31-90-33-34-91-32-30-89-28-24-68-52(77)11-2/h16-21,39-41,44,47,51,61,72-73H,11-15,22-38,42-43,69H2,1-10H3,(H,70,81)(H,71,80)(H,74,82)(H,75,83);14-19,35-37,40,43,47,57,69,71H,10-13,20-34,38-39H2,1-9H3,(H,67,78)(H,68,77)(H,72,79)(H,73,80)(H3,66,70,83)/t47-,51?,61+;43-,47?,57+/m11/s1
• InChIKey: LDKUYNJTGBDDME-TVKGSUSUSA-N
• XLogP: 11.52
• TPSA: 702.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 81
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2657.10
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 159318278) is methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCN[C@H](C(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C(=O)OC)c(C)[nH]c24)[C@H](CC)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3o2)cc1)C(C)C.CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCN[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C(=O)OC)c(C)[nH]c24)[C@H](CC)CN3C(=O)c2cc3cc(OC)ccc3o2)cc1)C(C)C.

What is the InChIKey of methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is LDKUYNJTGBDDME-TVKGSUSUSA-N. The full InChI is InChI=1S/C68H99N11O17.C65H91N11O18/c1-11-47-42-79(65(84)55-40-48-39-50(20-21-53(48)95-55)93-32-29-76(6)7)52-41-54(62-60(59(47)52)58(45(5)73-62)66(85)88-10)96-68(87)78(9)28-27-77(8)67(86)94-43-46-16-18-49(19-17-46)74-63(82)51(15-13-14-23-69)75-64(83)61(44(3)4)72-25-24-70-57(81)22-30-89-33-35-91-37-38-92-36-34-90-31-26-71-56(80)12-2;1-10-43-38-76(61(81)51-36-44-35-46(86-8)18-19-49(44)93-51)48-37-50(58-56(55(43)48)54(41(5)71-58)62(82)87-9)94-65(85)75(7)26-25-74(6)64(84)92-39-42-14-16-45(17-15-42)72-59(79)47(13-12-21-70-63(66)83)73-60(80)57(40(3)4)69-23-22-67-53(78)20-27-88-29-31-90-33-34-91-32-30-89-28-24-68-52(77)11-2/h16-21,39-41,44,47,51,61,72-73H,11-15,22-38,42-43,69H2,1-10H3,(H,70,81)(H,71,80)(H,74,82)(H,75,83);14-19,35-37,40,43,47,57,69,71H,10-13,20-34,38-39H2,1-9H3,(H,67,78)(H,68,77)(H,72,79)(H,73,80)(H3,66,70,83)/t47-,51?,61+;43-,47?,57+/m11/s1.

What are the key properties of methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 2657.10 g/mol, XLogP of 11.52, 81 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-4-[2-[[4-[[6-amino-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-6-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-carbonyl]-8-ethyl-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate;methyl (8S)-4-[2-[[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[3-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxy-8-ethyl-6-(5-methoxy-1-benzofuran-2-carbonyl)-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 159318278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).