methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate

C81H93FN10O15 — CID 158043624

IUPACmethyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2[C@@H]3CCN2C(=O)[C@H](Cc2c[nH]c4ccc(F)cc24)NC(=O)[C@@H](NC(=O)OCC2c4ccccc4-c4ccccc42)Cc2cccc(c2)CNC(=O)CO3)[C@@H](C)OC(C)(C)C)cc1
InChIInChI=1S/C81H93FN10O15/c1-48(107-80(2,3)4)71(74(97)88-65(39-50-24-27-56(103-6)28-25-50)77(100)92-36-13-34-81(92,5)78(101)83-35-32-49-20-22-51(23-21-49)43-85-68(93)30-31-70(95)104-7)90-75(98)72-67-33-37-91(72)76(99)66(41-54-45-84-63-29-26-55(82)42-61(54)63)87-73(96)64(40-52-14-12-15-53(38-52)44-86-69(94)47-105-67)89-79(102)106-46-62-59-18-10-8-16-57(59)58-17-9-11-19-60(58)62/h8-12,14-29,38,42,45,48,62,64-67,71-72,84H,13,30-37,39-41,43-44,46-47H2,1-7H3,(H,83,101)(H,85,93)(H,86,94)(H,87,96)(H,88,97)(H,89,102)(H,90,98)/t48-,64+,65+,66+,67+,71+,72+,81+/m1/s1
InChIKeyGJGHZYYZTCQOFJ-BOURGLSPSA-N
MW1465.69 g/mol
LogP6.83
Rot. Bonds24

About methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate

methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate (PubChem CID 158043624) has the molecular formula C81H93FN10O15 and a molecular weight of 1465.69 g/mol. Its IUPAC name is methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate
PubChem CID158043624
Molecular FormulaC81H93FN10O15
Molecular Weight1465.69 g/mol
Exact Mass1464.68
IUPAC Namemethyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2[C@@H]3CCN2C(=O)[C@H](Cc2c[nH]c4ccc(F)cc24)NC(=O)[C@@H](NC(=O)OCC2c4ccccc4-c4ccccc42)Cc2cccc(c2)CNC(=O)CO3)[C@@H](C)OC(C)(C)C)cc1
InChIInChI=1S/C81H93FN10O15/c1-48(107-80(2,3)4)71(74(97)88-65(39-50-24-27-56(103-6)28-25-50)77(100)92-36-13-34-81(92,5)78(101)83-35-32-49-20-22-51(23-21-49)43-85-68(93)30-31-70(95)104-7)90-75(98)72-67-33-37-91(72)76(99)66(41-54-45-84-63-29-26-55(82)42-61(54)63)87-73(96)64(40-52-14-12-15-53(38-52)44-86-69(94)47-105-67)89-79(102)106-46-62-59-18-10-8-16-57(59)58-17-9-11-19-60(58)62/h8-12,14-29,38,42,45,48,62,64-67,71-72,84H,13,30-37,39-41,43-44,46-47H2,1-7H3,(H,83,101)(H,85,93)(H,86,94)(H,87,96)(H,88,97)(H,89,102)(H,90,98)/t48-,64+,65+,66+,67+,71+,72+,81+/m1/s1
InChIKeyGJGHZYYZTCQOFJ-BOURGLSPSA-N
XLogP6.83
TPSA323.33 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.69
LogP ≤ 56.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate (CID 158043624) is methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(CCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](NC(=O)[C@@H]2[C@@H]3CCN2C(=O)[C@H](Cc2c[nH]c4ccc(F)cc24)NC(=O)[C@@H](NC(=O)OCC2c4ccccc4-c4ccccc42)Cc2cccc(c2)CNC(=O)CO3)[C@@H](C)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate?
The InChIKey is GJGHZYYZTCQOFJ-BOURGLSPSA-N. The full InChI is InChI=1S/C81H93FN10O15/c1-48(107-80(2,3)4)71(74(97)88-65(39-50-24-27-56(103-6)28-25-50)77(100)92-36-13-34-81(92,5)78(101)83-35-32-49-20-22-51(23-21-49)43-85-68(93)30-31-70(95)104-7)90-75(98)72-67-33-37-91(72)76(99)66(41-54-45-84-63-29-26-55(82)42-61(54)63)87-73(96)64(40-52-14-12-15-53(38-52)44-86-69(94)47-105-67)89-79(102)106-46-62-59-18-10-8-16-57(59)58-17-9-11-19-60(58)62/h8-12,14-29,38,42,45,48,62,64-67,71-72,84H,13,30-37,39-41,43-44,46-47H2,1-7H3,(H,83,101)(H,85,93)(H,86,94)(H,87,96)(H,88,97)(H,89,102)(H,90,98)/t48-,64+,65+,66+,67+,71+,72+,81+/m1/s1.
What are the key properties of methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate?
methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate has a molecular weight of 1465.69 g/mol, XLogP of 6.83, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(7S,12S,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-(4-methoxyphenyl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 158043624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).