N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide

C93H118N36O20 — CID 46196426

About N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide

N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 46196426) has the molecular formula C93H118N36O20 and a molecular weight of 2060.20 g/mol. Its IUPAC name is N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 46196426
• Molecular Formula: C93H118N36O20
• Molecular Weight: 2060.20 g/mol
• Exact Mass: 2058.93
• IUPAC Name: N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
• SMILES: CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(NC(=O)c%10nc(NC(=O)CCNC(=O)CCNC(=O)c%11ccc(NC(=O)CCCCCCC(=O)NO)cc%11)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C93H118N36O20/c1-119(2)38-18-32-94-69(130)27-35-100-88(143)77-114-67(51-124(77)7)116-93(148)82-115-68(52-129(82)12)117-92(147)81-113-66(50-128(81)11)109-75(136)30-37-99-86(141)61-41-57(45-122(61)5)104-89(144)78-110-63(47-125(78)8)106-72(133)21-17-31-96-84(139)59-40-56(44-121(59)4)103-90(145)79-112-65(49-127(79)10)108-74(135)29-36-98-85(140)60-39-55(43-120(60)3)102-87(142)62-42-58(46-123(62)6)105-91(146)80-111-64(48-126(80)9)107-73(134)28-33-95-70(131)26-34-97-83(138)53-22-24-54(25-23-53)101-71(132)19-15-13-14-16-20-76(137)118-149/h22-25,39-52,149H,13-21,26-38H2,1-12H3,(H,94,130)(H,95,131)(H,96,139)(H,97,138)(H,98,140)(H,99,141)(H,100,143)(H,101,132)(H,102,142)(H,103,145)(H,104,144)(H,105,146)(H,106,133)(H,107,134)(H,108,135)(H,109,136)(H,116,148)(H,117,147)(H,118,137)
• InChIKey: VOMNYXBYYMECGP-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 703.01 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 37
• Rotatable Bonds: 52
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.20
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide (CID 46196426) is N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide is CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(NC(=O)c%10nc(NC(=O)CCNC(=O)CCNC(=O)c%11ccc(NC(=O)CCCCCCC(=O)NO)cc%11)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is VOMNYXBYYMECGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H118N36O20/c1-119(2)38-18-32-94-69(130)27-35-100-88(143)77-114-67(51-124(77)7)116-93(148)82-115-68(52-129(82)12)117-92(147)81-113-66(50-128(81)11)109-75(136)30-37-99-86(141)61-41-57(45-122(61)5)104-89(144)78-110-63(47-125(78)8)106-72(133)21-17-31-96-84(139)59-40-56(44-121(59)4)103-90(145)79-112-65(49-127(79)10)108-74(135)29-36-98-85(140)60-39-55(43-120(60)3)102-87(142)62-42-58(46-123(62)6)105-91(146)80-111-64(48-126(80)9)107-73(134)28-33-95-70(131)26-34-97-83(138)53-22-24-54(25-23-53)101-71(132)19-15-13-14-16-20-76(137)118-149/h22-25,39-52,149H,13-21,26-38H2,1-12H3,(H,94,130)(H,95,131)(H,96,139)(H,97,138)(H,98,140)(H,99,141)(H,100,143)(H,101,132)(H,102,142)(H,103,145)(H,104,144)(H,105,146)(H,106,133)(H,107,134)(H,108,135)(H,109,136)(H,116,148)(H,117,147)(H,118,137).

What are the key properties of N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide?

N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 2060.20 g/mol, XLogP of 1.86, 52 rotatable bonds, 20 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 46196426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).