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

C69H91N5O17 — CID 167591613

IUPAC1-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
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](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(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C69H91N5O17/c1-10-55(76)44(5)63-58(89-63)38-68(7,85)28-15-16-41(2)62-42(3)21-26-59(69(8,86-9)29-27-48(75)36-61(80)91-62)90-67(84)74-32-30-73(31-33-74)66(83)88-39-47-24-22-46(23-25-47)35-57(78)54(37-60(70)79)72-64(81)43(4)34-56(77)45(6)71-65(82)87-40-53-51-19-13-11-17-49(51)50-18-12-14-20-52(50)53/h11-26,28,42-45,48,53-55,58-59,62-63,75-76,85H,10,27,29-40H2,1-9H3,(H2,70,79)(H,71,82)(H,72,81)/b26-21+,28-15+,41-16+/t42-,43+,44+,45-,48+,54-,55-,58+,59-,62+,63+,68-,69+/m0/s1
InChIKeyIMZMMRSOZHUQQC-DYNNZKNYSA-N
MW1262.50 g/mol
LogP7.31
Rot. Bonds25

About 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

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 (PubChem CID 167591613) has the molecular formula C69H91N5O17 and a molecular weight of 1262.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167591613
Molecular FormulaC69H91N5O17
Molecular Weight1262.50 g/mol
Exact Mass1261.64
IUPAC Name1-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
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](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(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C69H91N5O17/c1-10-55(76)44(5)63-58(89-63)38-68(7,85)28-15-16-41(2)62-42(3)21-26-59(69(8,86-9)29-27-48(75)36-61(80)91-62)90-67(84)74-32-30-73(31-33-74)66(83)88-39-47-24-22-46(23-25-47)35-57(78)54(37-60(70)79)72-64(81)43(4)34-56(77)45(6)71-65(82)87-40-53-51-19-13-11-17-49(51)50-18-12-14-20-52(50)53/h11-26,28,42-45,48,53-55,58-59,62-63,75-76,85H,10,27,29-40H2,1-9H3,(H2,70,79)(H,71,82)(H,72,81)/b26-21+,28-15+,41-16+/t42-,43+,44+,45-,48+,54-,55-,58+,59-,62+,63+,68-,69+/m0/s1
InChIKeyIMZMMRSOZHUQQC-DYNNZKNYSA-N
XLogP7.31
TPSA312.49 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.50
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[(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 with MolForge

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

Launch Full Analysis

Related Compounds

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
[(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
[10-hydroxy-2-[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-cycloheptylpiperazine-1-carboxylate
CID 91412737
[(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
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
[(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-morpholin-4-ylpiperidine-1-carboxylate
CID 23069795
[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
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-hydroxybutan-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-[(3S)-8-amino-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 167560559
[(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
[(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
[(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-(cyclopentylmethyl)-1,4-diazepane-1-carboxylate
CID 23069761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](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(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)CC2)/C=C/[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is IMZMMRSOZHUQQC-DYNNZKNYSA-N. The full InChI is InChI=1S/C69H91N5O17/c1-10-55(76)44(5)63-58(89-63)38-68(7,85)28-15-16-41(2)62-42(3)21-26-59(69(8,86-9)29-27-48(75)36-61(80)91-62)90-67(84)74-32-30-73(31-33-74)66(83)88-39-47-24-22-46(23-25-47)35-57(78)54(37-60(70)79)72-64(81)43(4)34-56(77)45(6)71-65(82)87-40-53-51-19-13-11-17-49(51)50-18-12-14-20-52(50)53/h11-26,28,42-45,48,53-55,58-59,62-63,75-76,85H,10,27,29-40H2,1-9H3,(H2,70,79)(H,71,82)(H,72,81)/b26-21+,28-15+,41-16+/t42-,43+,44+,45-,48+,54-,55-,58+,59-,62+,63+,68-,69+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1262.50 g/mol, XLogP of 7.31, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167591613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).