[(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

C74H80ClN13O11S2 — CID 158675225

About [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate

[(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (PubChem CID 158675225) has the molecular formula C74H80ClN13O11S2 and a molecular weight of 1427.12 g/mol. Its IUPAC name is [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
• PubChem CID: 158675225
• Molecular Formula: C74H80ClN13O11S2
• Molecular Weight: 1427.12 g/mol
• Exact Mass: 1425.52
• IUPAC Name: [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)CC(=O)CCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)C[C@@H](C)C(=O)NCCSSCCC(=O)Nc1ccc2c(c1)C=C(C(=O)Nc1ccc3[nH]c(C(=O)N4C[C@H](CCl)c5c4cc(OC(C)=O)c4ccccc54)cc3c1)C2
• InChI: InChI=1S/C74H80ClN13O11S2/c1-41(30-55(90)10-5-8-14-62(91)46-18-15-45(16-19-46)17-21-54-39-80-68-67(84-54)72(97)82-43(3)81-68)70(95)87-59(13-9-26-79-74(76)77)63(92)31-42(2)69(94)78-27-29-101-100-28-25-65(93)83-52-22-20-47-32-50(33-48(47)34-52)71(96)85-53-23-24-58-49(35-53)36-60(86-58)73(98)88-40-51(38-75)66-57-12-7-6-11-56(57)64(37-61(66)88)99-44(4)89/h6-7,11-12,15-16,18-20,22-24,33-37,39,41-42,51,59,86H,5,8-10,13-14,17,21,25-32,38,40H2,1-4H3,(H,78,94)(H,83,93)(H,85,96)(H,87,95)(H4,76,77,79)(H,80,81,82,97)/t41-,42-,51+,59+/m1/s1
• InChIKey: ILMGXVRHCAUHMV-LDEOJRRLSA-N
• XLogP: 10.14
• TPSA: 363.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.12
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The IUPAC name of [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate (CID 158675225) is [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate.

What is the SMILES notation for [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The canonical SMILES for [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)CC(=O)CCCCC(=O)c1ccc(CCc2cnc3nc(C)[nH]c(=O)c3n2)cc1)C(=O)C[C@@H](C)C(=O)NCCSSCCC(=O)Nc1ccc2c(c1)C=C(C(=O)Nc1ccc3[nH]c(C(=O)N4C[C@H](CCl)c5c4cc(OC(C)=O)c4ccccc54)cc3c1)C2.

What is the InChIKey of [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?

The InChIKey is ILMGXVRHCAUHMV-LDEOJRRLSA-N. The full InChI is InChI=1S/C74H80ClN13O11S2/c1-41(30-55(90)10-5-8-14-62(91)46-18-15-45(16-19-46)17-21-54-39-80-68-67(84-54)72(97)82-43(3)81-68)70(95)87-59(13-9-26-79-74(76)77)63(92)31-42(2)69(94)78-27-29-101-100-28-25-65(93)83-52-22-20-47-32-50(33-48(47)34-52)71(96)85-53-23-24-58-49(35-53)36-60(86-58)73(98)88-40-51(38-75)66-57-12-7-6-11-56(57)64(37-61(66)88)99-44(4)89/h6-7,11-12,15-16,18-20,22-24,33-37,39,41-42,51,59,86H,5,8-10,13-14,17,21,25-32,38,40H2,1-4H3,(H,78,94)(H,83,93)(H,85,96)(H,87,95)(H4,76,77,79)(H,80,81,82,97)/t41-,42-,51+,59+/m1/s1.

What are the key properties of [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate?

[(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate has a molecular weight of 1427.12 g/mol, XLogP of 10.14, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-[5-[[5-[3-[2-[[(2R,5S)-8-carbamimidamido-2-methyl-5-[[(2R)-2-methyl-9-[4-[2-(2-methyl-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4,9-dioxononanoyl]amino]-4-oxooctanoyl]amino]ethyldisulfanyl]propanoylamino]-1H-indene-2-carbonyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate is sourced from PubChem (CID 158675225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).