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

C64H99N9O15 — CID 154929254

IUPAC4-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
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CNC(=O)CCCCCOC(=O)N2CCN(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)CC[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C64H99N9O15/c1-41(2)55(70-52(76)22-12-10-14-32-73-53(77)29-30-54(73)78)60(80)69-50(20-17-31-66-61(65)81)59(79)68-48-26-24-47(25-27-48)40-86-63(83)72-35-33-71(34-36-72)62(82)85-37-15-11-13-21-51(75)67-39-49-28-23-44(5)56(87-49)43(4)19-16-18-42(3)38-64(8)58(88-64)45(6)57(84-9)46(7)74/h16,18-19,24-27,29-30,41-42,44-46,49-50,55-58,74H,10-15,17,20-23,28,31-40H2,1-9H3,(H,67,75)(H,68,79)(H,69,80)(H,70,76)(H3,65,66,81)/b18-16+,43-19+/t42-,44+,45-,46-,49-,50+,55+,56-,57-,58-,64-/m1/s1
InChIKeyMNGGZAWTNHEZLD-FAFWESKLSA-N
MW1234.54 g/mol
LogP6.15
Rot. Bonds35

About 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

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 (PubChem CID 154929254) has the molecular formula C64H99N9O15 and a molecular weight of 1234.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID154929254
Molecular FormulaC64H99N9O15
Molecular Weight1234.54 g/mol
Exact Mass1233.73
IUPAC Name4-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
SMILESCO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CNC(=O)CCCCCOC(=O)N2CCN(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)CC[C@@H]1C)[C@@H](C)O
InChIInChI=1S/C64H99N9O15/c1-41(2)55(70-52(76)22-12-10-14-32-73-53(77)29-30-54(73)78)60(80)69-50(20-17-31-66-61(65)81)59(79)68-48-26-24-47(25-27-48)40-86-63(83)72-35-33-71(34-36-72)62(82)85-37-15-11-13-21-51(75)67-39-49-28-23-44(5)56(87-49)43(4)19-16-18-42(3)38-64(8)58(88-64)45(6)57(84-9)46(7)74/h16,18-19,24-27,29-30,41-42,44-46,49-50,55-58,74H,10-15,17,20-23,28,31-40H2,1-9H3,(H,67,75)(H,68,79)(H,69,80)(H,70,76)(H3,65,66,81)/b18-16+,43-19+/t42-,44+,45-,46-,49-,50+,55+,56-,57-,58-,64-/m1/s1
InChIKeyMNGGZAWTNHEZLD-FAFWESKLSA-N
XLogP6.15
TPSA319.20 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.54
LogP ≤ 56.15
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl N-methyl-N-(1-methylpyrrolidin-3-yl)carbamate;[8-[(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]-6-oxooctyl] acetate
CID 163904229
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
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
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-[[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-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[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-[[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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]([C@@H](C)[C@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CNC(=O)CCCCCOC(=O)N2CCN(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)CC[C@@H]1C)[C@@H](C)O.
What is the InChIKey of 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?
The InChIKey is MNGGZAWTNHEZLD-FAFWESKLSA-N. The full InChI is InChI=1S/C64H99N9O15/c1-41(2)55(70-52(76)22-12-10-14-32-73-53(77)29-30-54(73)78)60(80)69-50(20-17-31-66-61(65)81)59(79)68-48-26-24-47(25-27-48)40-86-63(83)72-35-33-71(34-36-72)62(82)85-37-15-11-13-21-51(75)67-39-49-28-23-44(5)56(87-49)43(4)19-16-18-42(3)38-64(8)58(88-64)45(6)57(84-9)46(7)74/h16,18-19,24-27,29-30,41-42,44-46,49-50,55-58,74H,10-15,17,20-23,28,31-40H2,1-9H3,(H,67,75)(H,68,79)(H,69,80)(H,70,76)(H3,65,66,81)/b18-16+,43-19+/t42-,44+,45-,46-,49-,50+,55+,56-,57-,58-,64-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1234.54 g/mol, XLogP of 6.15, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154929254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).