[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C67H89Cl2N11O17S2 — CID 122550591

About [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 122550591) has the molecular formula C67H89Cl2N11O17S2 and a molecular weight of 1455.55 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 122550591
• Molecular Formula: C67H89Cl2N11O17S2
• Molecular Weight: 1455.55 g/mol
• Exact Mass: 1453.53
• IUPAC Name: [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)csc24)[C@H](CCl)CN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2scc(C)c32)cc1)C(C)C
• InChI: InChI=1S/C67H89Cl2N11O17S2/c1-34(2)55(76-62(89)42(73-37(5)82)12-8-9-20-70)63(90)75-43(13-11-21-72-65(71)91)61(88)74-41-18-16-38(17-19-41)31-94-66(92)77(6)22-23-78(7)67(93)97-47-25-45-54(52-36(4)33-99-60(47)52)40(27-69)29-80(45)50(84)15-10-14-49(83)79-28-39(26-68)53-44(79)24-46(59-51(53)35(3)32-98-59)95-64-58(87)57(86)56(85)48(30-81)96-64/h16-19,24-25,32-34,39-40,42-43,48,55-58,64,81,85-87H,8-15,20-23,26-31,70H2,1-7H3,(H,73,82)(H,74,88)(H,75,90)(H,76,89)(H3,71,72,91)/t39-,40-,42+,43+,48-,55+,56-,57+,58-,64-/m1/s1
• InChIKey: QVQWCELVRBNTTP-GCSKHHDSSA-N
• XLogP: 5.47
• TPSA: 396.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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 [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 122550591) is [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4c(C)csc24)[C@H](CCl)CN3C(=O)CCCC(=O)N2C[C@@H](CCl)c3c2cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2scc(C)c32)cc1)C(C)C.

What is the InChIKey of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is QVQWCELVRBNTTP-GCSKHHDSSA-N. The full InChI is InChI=1S/C67H89Cl2N11O17S2/c1-34(2)55(76-62(89)42(73-37(5)82)12-8-9-20-70)63(90)75-43(13-11-21-72-65(71)91)61(88)74-41-18-16-38(17-19-41)31-94-66(92)77(6)22-23-78(7)67(93)97-47-25-45-54(52-36(4)33-99-60(47)52)40(27-69)29-80(45)50(84)15-10-14-49(83)79-28-39(26-68)53-44(79)24-46(59-51(53)35(3)32-98-59)95-64-58(87)57(86)56(85)48(30-81)96-64/h16-19,24-25,32-34,39-40,42-43,48,55-58,64,81,85-87H,8-15,20-23,26-31,70H2,1-7H3,(H,73,82)(H,74,88)(H,75,90)(H,76,89)(H3,71,72,91)/t39-,40-,42+,43+,48-,55+,56-,57+,58-,64-/m1/s1.

What are the key properties of [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1455.55 g/mol, XLogP of 5.47, 31 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-(chloromethyl)-6-[5-[(8S)-8-(chloromethyl)-1-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8-dihydrothieno[3,2-e]indol-6-yl]-5-oxopentanoyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 122550591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).