[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate

C79H106Cl2N10O20S — CID 118265302

About [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 118265302) has the molecular formula C79H106Cl2N10O20S and a molecular weight of 1618.74 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 118265302
• Molecular Formula: C79H106Cl2N10O20S
• Molecular Weight: 1618.74 g/mol
• Exact Mass: 1616.67
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCC(C)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2ccc(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc43)s2)cc1
• InChI: InChI=1S/C79H106Cl2N10O20S/c1-48(2)69(87-66(93)24-29-103-31-33-105-35-37-107-39-40-108-38-36-106-34-32-104-30-25-82)74(98)86-58(15-10-26-84-78(83)101)73(97)85-53-20-18-50(19-21-53)17-16-49(3)88(4)27-28-89(5)79(102)111-62-42-60-68(57-14-9-7-12-55(57)62)52(44-81)46-91(60)76(100)65-23-22-64(112-65)75(99)90-45-51(43-80)67-56-13-8-6-11-54(56)61(41-59(67)90)109-77-72(96)71(95)70(94)63(47-92)110-77/h6-9,11-14,18-23,41-42,48-49,51-52,58,63,69-72,77,92,94-96H,10,15-17,24-40,43-47,82H2,1-5H3,(H,85,97)(H,86,98)(H,87,93)(H3,83,84,101)/t49?,51-,52-,58+,63-,69+,70+,71+,72-,77-/m1/s1
• InChIKey: GWONPCRAEZVCPN-NUUYAHFMSA-N
• XLogP: 6.04
• TPSA: 396.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1618.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

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 [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate (CID 118265302) is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CCC(C)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2ccc(C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3ccccc43)s2)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is GWONPCRAEZVCPN-NUUYAHFMSA-N. The full InChI is InChI=1S/C79H106Cl2N10O20S/c1-48(2)69(87-66(93)24-29-103-31-33-105-35-37-107-39-40-108-38-36-106-34-32-104-30-25-82)74(98)86-58(15-10-26-84-78(83)101)73(97)85-53-20-18-50(19-21-53)17-16-49(3)88(4)27-28-89(5)79(102)111-62-42-60-68(57-14-9-7-12-55(57)62)52(44-81)46-91(60)76(100)65-23-22-64(112-65)75(99)90-45-51(43-80)67-56-13-8-6-11-54(56)61(41-59(67)90)109-77-72(96)71(95)70(94)63(47-92)110-77/h6-9,11-14,18-23,41-42,48-49,51-52,58,63,69-72,77,92,94-96H,10,15-17,24-40,43-47,82H2,1-5H3,(H,85,97)(H,86,98)(H,87,93)(H3,83,84,101)/t49?,51-,52-,58+,63-,69+,70+,71+,72-,77-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate?

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1618.74 g/mol, XLogP of 6.04, 45 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]thiophene-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[4-[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]butan-2-yl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118265302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).