1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate

C68H93N7O16 — CID 166759013

IUPAC1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate
SMILESCCC(O)C(C)[C@@H]1O[C@H]1CC(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C68H93N7O16/c1-10-54(77)44(6)60-55(89-60)38-67(7,85)30-15-17-42(4)59-43(5)23-28-56(68(8,86-9)31-29-47(76)37-57(78)91-59)90-66(84)75-35-33-74(34-36-75)65(83)88-39-45-24-26-46(27-25-45)71-61(79)53(22-16-32-70-63(69)81)72-62(80)58(41(2)3)73-64(82)87-40-52-50-20-13-11-18-48(50)49-19-12-14-21-51(49)52/h11-15,17-21,23-28,30,41,43-44,47,52-56,58-60,76-77,85H,10,16,22,29,31-40H2,1-9H3,(H,71,79)(H,72,80)(H,73,82)(H3,69,70,81)/b28-23+,30-15+,42-17+/t43-,44?,47+,53?,54?,55-,56-,58?,59+,60-,67?,68+/m0/s1
InChIKeyWHEVXHBKRGIAEB-LJCULGNSSA-N
MW1264.52 g/mol
LogP7.75
Rot. Bonds24

About 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate

1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate (PubChem CID 166759013) has the molecular formula C68H93N7O16 and a molecular weight of 1264.52 g/mol. Its IUPAC name is 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate
PubChem CID166759013
Molecular FormulaC68H93N7O16
Molecular Weight1264.52 g/mol
Exact Mass1263.67
IUPAC Name1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate
SMILESCCC(O)C(C)[C@@H]1O[C@H]1CC(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C68H93N7O16/c1-10-54(77)44(6)60-55(89-60)38-67(7,85)30-15-17-42(4)59-43(5)23-28-56(68(8,86-9)31-29-47(76)37-57(78)91-59)90-66(84)75-35-33-74(34-36-75)65(83)88-39-45-24-26-46(27-25-45)71-61(79)53(22-16-32-70-63(69)81)72-62(80)58(41(2)3)73-64(82)87-40-52-50-20-13-11-18-48(50)49-19-12-14-21-51(49)52/h11-15,17-21,23-28,30,41,43-44,47,52-56,58-60,76-77,85H,10,16,22,29,31-40H2,1-9H3,(H,71,79)(H,72,80)(H,73,82)(H3,69,70,81)/b28-23+,30-15+,42-17+/t43-,44?,47+,53?,54?,55-,56-,58?,59+,60-,67?,68+/m0/s1
InChIKeyWHEVXHBKRGIAEB-LJCULGNSSA-N
XLogP7.75
TPSA319.48 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001264.52
LogP ≤ 57.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

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
1-O-[[4-[(3S)-5-amino-3-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl] 4-O-[(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] piperazine-1,4-dicarboxylate
CID 167591613
4-O-[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-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]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 1-O-[[4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 175636369
[(2S,3S,4E,6S,7R,10R)-7-ethoxy-10-hydroxy-2-[(2E,4E,6S)-7-[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] 4-[[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carboxylate
CID 156672874
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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] 4-cyclopentylpiperazine-1-carboxylate
CID 23069738
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
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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] 4-cyclobutylpiperazine-1-carboxylate
CID 23069788
[7-ethoxy-10-hydroxy-2-[6-hydroxy-7-[3-(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] 4-methylpiperazine-1-carboxylate
CID 91592506
[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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] 4-ethylpiperazine-1-carboxylate
CID 23069878
[(2S,3S,4E,6S,7R,10R)-7-acetyloxy-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]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
CID 156672872
[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(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] 4-methylpiperazine-1-carboxylate
CID 10009275
[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]piperazine-1-carboxylate
CID 155126272

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate (CID 166759013) is 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate is CCC(O)C(C)[C@@H]1O[C@H]1CC(C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCN(C(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc3)CC2)/C=C/[C@@H]1C.
What is the InChIKey of 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate?
The InChIKey is WHEVXHBKRGIAEB-LJCULGNSSA-N. The full InChI is InChI=1S/C68H93N7O16/c1-10-54(77)44(6)60-55(89-60)38-67(7,85)30-15-17-42(4)59-43(5)23-28-56(68(8,86-9)31-29-47(76)37-57(78)91-59)90-66(84)75-35-33-74(34-36-75)65(83)88-39-45-24-26-46(27-25-45)71-61(79)53(22-16-32-70-63(69)81)72-62(80)58(41(2)3)73-64(82)87-40-52-50-20-13-11-18-48(50)49-19-12-14-21-51(49)52/h11-15,17-21,23-28,30,41,43-44,47,52-56,58-60,76-77,85H,10,16,22,29,31-40H2,1-9H3,(H,71,79)(H,72,80)(H,73,82)(H3,69,70,81)/b28-23+,30-15+,42-17+/t43-,44?,47+,53?,54?,55-,56-,58?,59+,60-,67?,68+/m0/s1.
What are the key properties of 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate?
1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate has a molecular weight of 1264.52 g/mol, XLogP of 7.75, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] 4-O-[(2S,3S,4E,6S,7R,10R)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[(2S,3S)-3-(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] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 166759013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).