[4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate

C93H140N16O14S2 — CID 147105550

About [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate

[4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate (PubChem CID 147105550) has the molecular formula C93H140N16O14S2 and a molecular weight of 1770.37 g/mol. Its IUPAC name is [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate.

Molecular Properties

• Compound Name: [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate
• PubChem CID: 147105550
• Molecular Formula: C93H140N16O14S2
• Molecular Weight: 1770.37 g/mol
• Exact Mass: 1769.02
• IUPAC Name: [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate
• SMILES: CCCCCCCCCCCCCCCCNC(=O)CN(CC)C(=O)CCCCCCC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)CC(=O)C(CSSC)NC(=O)C(CCCN=C(N)N)CC(=O)CC1CCCN1C(=O)C(NC(=O)C(CC(=O)C(NC(=O)CCCOC=O)C(C)O)Cc1cnc[nH]1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C93H140N16O14S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-31-48-99-83(117)61-108(6-2)84(118)47-28-19-18-27-45-79(113)77(55-71-59-102-76-44-30-29-43-75(71)76)104-89(120)69(41-33-50-101-93(96)97)56-80(114)78(62-125-124-4)105-88(119)68(40-32-49-100-92(94)95)54-74(112)58-73-42-34-51-109(73)91(122)87(85(66-36-23-21-24-37-66)67-38-25-22-26-39-67)107-90(121)70(53-72-60-98-63-103-72)57-81(115)86(65(3)111)106-82(116)46-35-52-123-64-110/h21-26,29-30,36-39,43-44,59-60,63-65,68-70,73,77-78,85-87,102,111H,5-20,27-28,31-35,40-42,45-58,61-62H2,1-4H3,(H,98,103)(H,99,117)(H,104,120)(H,105,119)(H,106,116)(H,107,121)(H4,94,95,100)(H4,96,97,101)
• InChIKey: BLMJIJKRSACTAL-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 474.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 68
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.37
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate?

The IUPAC name of [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate (CID 147105550) is [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate.

What is the SMILES notation for [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate?

The canonical SMILES for [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate is CCCCCCCCCCCCCCCCNC(=O)CN(CC)C(=O)CCCCCCC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCN=C(N)N)CC(=O)C(CSSC)NC(=O)C(CCCN=C(N)N)CC(=O)CC1CCCN1C(=O)C(NC(=O)C(CC(=O)C(NC(=O)CCCOC=O)C(C)O)Cc1cnc[nH]1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate?

The InChIKey is BLMJIJKRSACTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H140N16O14S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-31-48-99-83(117)61-108(6-2)84(118)47-28-19-18-27-45-79(113)77(55-71-59-102-76-44-30-29-43-75(71)76)104-89(120)69(41-33-50-101-93(96)97)56-80(114)78(62-125-124-4)105-88(119)68(40-32-49-100-92(94)95)54-74(112)58-73-42-34-51-109(73)91(122)87(85(66-36-23-21-24-37-66)67-38-25-22-26-39-67)107-90(121)70(53-72-60-98-63-103-72)57-81(115)86(65(3)111)106-82(116)46-35-52-123-64-110/h21-26,29-30,36-39,43-44,59-60,63-65,68-70,73,77-78,85-87,102,111H,5-20,27-28,31-35,40-42,45-58,61-62H2,1-4H3,(H,98,103)(H,99,117)(H,104,120)(H,105,119)(H,106,116)(H,107,121)(H4,94,95,100)(H4,96,97,101).

What are the key properties of [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate?

[4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate has a molecular weight of 1770.37 g/mol, XLogP of 10.36, 68 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-[[1-[2-[7-(diaminomethylideneamino)-4-[[8-(diaminomethylideneamino)-5-[[10-[ethyl-[2-(hexadecylamino)-2-oxoethyl]amino]-1-(1H-indol-3-yl)-3,10-dioxodecan-2-yl]carbamoyl]-1-(methyldisulfanyl)-3-oxooctan-2-yl]carbamoyl]-2-oxoheptyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]-2-hydroxy-6-(1H-imidazol-5-ylmethyl)-4,7-dioxoheptan-3-yl]amino]-4-oxobutyl] formate is sourced from PubChem (CID 147105550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).