2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

C60H92N8O16 — CID 166963754

IUPAC2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILESCO[C@H](C(C)OC(C)(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCCN(C(=O)OCc3ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C60H92N8O16/c1-37(2)52(65-48(70)20-12-11-13-30-68-49(71)25-26-50(68)72)56(76)64-46(19-15-27-62-57(61)77)55(75)63-44-23-21-43(22-24-44)36-81-58(78)66-28-16-29-67(32-31-66)59(79)83-47-33-45(34-51(73)74)82-53(40(47)5)39(4)18-14-17-38(3)35-60(8,9)84-42(7)54(80-10)41(6)69/h14,17-18,21-26,37-38,40-42,45-47,52-54,69H,11-13,15-16,19-20,27-36H2,1-10H3,(H,63,75)(H,64,76)(H,65,70)(H,73,74)(H3,61,62,77)/b17-14+,39-18+/t38-,40+,41-,42?,45-,46-,47-,52-,53-,54+/m1/s1
InChIKeyQFBMVCHXVJGOKW-FXDTZDRQSA-N
MW1181.44 g/mol
LogP5.71
Rot. Bonds31

About 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (PubChem CID 166963754) has the molecular formula C60H92N8O16 and a molecular weight of 1181.44 g/mol. Its IUPAC name is 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
PubChem CID166963754
Molecular FormulaC60H92N8O16
Molecular Weight1181.44 g/mol
Exact Mass1180.66
IUPAC Name2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILESCO[C@H](C(C)OC(C)(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCCN(C(=O)OCc3ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C60H92N8O16/c1-37(2)52(65-48(70)20-12-11-13-30-68-49(71)25-26-50(68)72)56(76)64-46(19-15-27-62-57(61)77)55(75)63-44-23-21-43(22-24-44)36-81-58(78)66-28-16-29-67(32-31-66)59(79)83-47-33-45(34-51(73)74)82-53(40(47)5)39(4)18-14-17-38(3)35-60(8,9)84-42(7)54(80-10)41(6)69/h14,17-18,21-26,37-38,40-42,45-47,52-54,69H,11-13,15-16,19-20,27-36H2,1-10H3,(H,63,75)(H,64,76)(H,65,70)(H,73,74)(H3,61,62,77)/b17-14+,39-18+/t38-,40+,41-,42?,45-,46-,47-,52-,53-,54+/m1/s1
InChIKeyQFBMVCHXVJGOKW-FXDTZDRQSA-N
XLogP5.71
TPSA324.10 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.44
LogP ≤ 55.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid with MolForge

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Related Compounds

4-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 1-O-[6-[[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]methylamino]-6-oxohexyl] piperazine-1,4-dicarboxylate
CID 154929254
2-[(2R,4R,5S,6S)-4-[3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonyl-methylamino]pyrrolidine-1-carbonyl]oxy-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
CID 163914806
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate
CID 123590498
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (CID 166963754) is 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is CO[C@H](C(C)OC(C)(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)C[C@@H](OC(=O)N2CCCN(C(=O)OCc3ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)[C@@H]1C)[C@@H](C)O.
What is the InChIKey of 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The InChIKey is QFBMVCHXVJGOKW-FXDTZDRQSA-N. The full InChI is InChI=1S/C60H92N8O16/c1-37(2)52(65-48(70)20-12-11-13-30-68-49(71)25-26-50(68)72)56(76)64-46(19-15-27-62-57(61)77)55(75)63-44-23-21-43(22-24-44)36-81-58(78)66-28-16-29-67(32-31-66)59(79)83-47-33-45(34-51(73)74)82-53(40(47)5)39(4)18-14-17-38(3)35-60(8,9)84-42(7)54(80-10)41(6)69/h14,17-18,21-26,37-38,40-42,45-47,52-54,69H,11-13,15-16,19-20,27-36H2,1-10H3,(H,63,75)(H,64,76)(H,65,70)(H,73,74)(H3,61,62,77)/b17-14+,39-18+/t38-,40+,41-,42?,45-,46-,47-,52-,53-,54+/m1/s1.
What are the key properties of 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid has a molecular weight of 1181.44 g/mol, XLogP of 5.71, 31 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5S,6S)-4-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]-1,4-diazepane-1-carbonyl]oxy-6-[(2E,4E,6S)-8-[(3S,4R)-4-hydroxy-3-methoxypentan-2-yl]oxy-6,8-dimethylnona-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 166963754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).