1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate

C60H81N9O15S — CID 153371707

IUPAC1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate
SMILESC/C(=C\c1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(NC(=O)/C(=C\CCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C60H81N9O15S/c1-39(2)54(65-50(71)16-7-6-8-30-69-51(72)25-26-52(69)73)57(76)64-48(15-12-27-62-58(61)77)56(75)63-45-21-19-43(20-22-45)38-82-59(78)66-31-33-67(34-32-66)60(79)83-49-24-18-41(4)55(84-53(74)37-46(70)23-17-40(49)3)42(5)35-44-13-11-14-47(36-44)85(80,81)68-28-9-10-29-68/h11,13-15,18-22,24-26,35-36,39-41,46,49,54-55,70H,6-10,12,16-17,23,27-34,37-38H2,1-5H3,(H,63,75)(H,64,76)(H,65,71)(H3,61,62,77)/b24-18+,42-35+,48-15+/t40-,41-,46+,49-,54-,55-/m0/s1
InChIKeyIHPZSAGDSDPJNQ-QTAQBUQOSA-N
MW1200.42 g/mol
LogP5.24
Rot. Bonds22

About 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate

1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate (PubChem CID 153371707) has the molecular formula C60H81N9O15S and a molecular weight of 1200.42 g/mol. Its IUPAC name is 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate
PubChem CID153371707
Molecular FormulaC60H81N9O15S
Molecular Weight1200.42 g/mol
Exact Mass1199.56
IUPAC Name1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate
SMILESC/C(=C\c1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(NC(=O)/C(=C\CCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C60H81N9O15S/c1-39(2)54(65-50(71)16-7-6-8-30-69-51(72)25-26-52(69)73)57(76)64-48(15-12-27-62-58(61)77)56(75)63-45-21-19-43(20-22-45)38-82-59(78)66-31-33-67(34-32-66)60(79)83-49-24-18-41(4)55(84-53(74)37-46(70)23-17-40(49)3)42(5)35-44-13-11-14-47(36-44)85(80,81)68-28-9-10-29-68/h11,13-15,18-22,24-26,35-36,39-41,46,49,54-55,70H,6-10,12,16-17,23,27-34,37-38H2,1-5H3,(H,63,75)(H,64,76)(H,65,71)(H3,61,62,77)/b24-18+,42-35+,48-15+/t40-,41-,46+,49-,54-,55-/m0/s1
InChIKeyIHPZSAGDSDPJNQ-QTAQBUQOSA-N
XLogP5.24
TPSA322.79 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.42
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-piperidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
CID 146185283
[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate;methane
CID 157199499
1-O-[[4-[(3S)-8-amino-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[3-fluoro-5-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]phenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate
CID 162066553
[(2S,3S,4Z,6R,7S,10R)-10-hydroxy-3,7-dimethyl-2-[(E)-1-[3-(methylsulfamoyl)phenyl]prop-1-en-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
CID 177253451
1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate
CID 175636304
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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
4-[1-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-[[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]oxycarbonyl]piperazin-1-ium-1-yl]butanoic acid
CID 163951781
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
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
3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid
CID 167525376
[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

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate (CID 153371707) is 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate is C/C(=C\c1cccc(S(=O)(=O)N2CCCC2)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(NC(=O)/C(=C\CCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CC2)/C=C/[C@@H]1C.
What is the InChIKey of 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate?
The InChIKey is IHPZSAGDSDPJNQ-QTAQBUQOSA-N. The full InChI is InChI=1S/C60H81N9O15S/c1-39(2)54(65-50(71)16-7-6-8-30-69-51(72)25-26-52(69)73)57(76)64-48(15-12-27-62-58(61)77)56(75)63-45-21-19-43(20-22-45)38-82-59(78)66-31-33-67(34-32-66)60(79)83-49-24-18-41(4)55(84-53(74)37-46(70)23-17-40(49)3)42(5)35-44-13-11-14-47(36-44)85(80,81)68-28-9-10-29-68/h11,13-15,18-22,24-26,35-36,39-41,46,49,54-55,70H,6-10,12,16-17,23,27-34,37-38H2,1-5H3,(H,63,75)(H,64,76)(H,65,71)(H3,61,62,77)/b24-18+,42-35+,48-15+/t40-,41-,46+,49-,54-,55-/m0/s1.
What are the key properties of 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate?
1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate has a molecular weight of 1200.42 g/mol, XLogP of 5.24, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[[(E)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pent-2-enoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6R,7S,10R)-10-hydroxy-3,7-dimethyl-12-oxo-2-[(E)-1-(3-pyrrolidin-1-ylsulfonylphenyl)prop-1-en-2-yl]-1-oxacyclododec-4-en-6-yl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 153371707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).