benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate

C82H127N11O14 — CID 10725207

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C82H127N11O14/c1-25-33-63(76(99)87(18)45-69(94)88(19)64(40-48(2)3)74(97)86-70(53(12)13)79(102)89(20)65(41-49(4)5)72(95)83-56(17)81(104)106-46-57-34-27-26-28-35-57)85-73(96)66(42-50(6)7)90(21)80(103)71(54(14)15)93(24)78(101)68(44-52(10)11)92(23)77(100)67(43-51(8)9)91(22)75(98)55(16)84-82(105)107-47-62-60-38-31-29-36-58(60)59-37-30-32-39-61(59)62/h26-32,34-39,48-56,62-68,70-71H,25,33,40-47H2,1-24H3,(H,83,95)(H,84,105)(H,85,96)(H,86,97)/t55-,56+,63+,64+,65+,66+,67+,68+,70+,71+/m1/s1
InChIKeyLXZPWKTVDLNEHG-HKWBLFFXSA-N
MW1490.98 g/mol
LogP8.89
Rot. Bonds40

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate (PubChem CID 10725207) has the molecular formula C82H127N11O14 and a molecular weight of 1490.98 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
PubChem CID10725207
Molecular FormulaC82H127N11O14
Molecular Weight1490.98 g/mol
Exact Mass1489.96
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C82H127N11O14/c1-25-33-63(76(99)87(18)45-69(94)88(19)64(40-48(2)3)74(97)86-70(53(12)13)79(102)89(20)65(41-49(4)5)72(95)83-56(17)81(104)106-46-57-34-27-26-28-35-57)85-73(96)66(42-50(6)7)90(21)80(103)71(54(14)15)93(24)78(101)68(44-52(10)11)92(23)77(100)67(43-51(8)9)91(22)75(98)55(16)84-82(105)107-47-62-60-38-31-29-36-58(60)59-37-30-32-39-61(59)62/h26-32,34-39,48-56,62-68,70-71H,25,33,40-47H2,1-24H3,(H,83,95)(H,84,105)(H,85,96)(H,86,97)/t55-,56+,63+,64+,65+,66+,67+,68+,70+,71+/m1/s1
InChIKeyLXZPWKTVDLNEHG-HKWBLFFXSA-N
XLogP8.89
TPSA294.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001490.98
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate 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

benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 14581813
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171433717
N-[1-[[1-[[1-[[1-[[1-[[1-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[2-[2-formamidobutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanamide
CID 142968146
(3S)-3-[[(2S)-2-cyclopentyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]propanoyl]amino]propanoyl]-methylamino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 174225418
(2S,3R)-2-[[(E,2S,3R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]-3-hydroxybutanoic acid
CID 87180784
(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 10464049
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate
CID 134214563
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875
methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
CID 22296325
methyl 4-methyl-2-[methyl-[2-[methyl-[3-methyl-2-[methyl-[2-[methyl-[4-methyl-2-[methyl-[2-[methyl-[3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
CID 630526

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate (CID 10725207) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate is CCC[C@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is LXZPWKTVDLNEHG-HKWBLFFXSA-N. The full InChI is InChI=1S/C82H127N11O14/c1-25-33-63(76(99)87(18)45-69(94)88(19)64(40-48(2)3)74(97)86-70(53(12)13)79(102)89(20)65(41-49(4)5)72(95)83-56(17)81(104)106-46-57-34-27-26-28-35-57)85-73(96)66(42-50(6)7)90(21)80(103)71(54(14)15)93(24)78(101)68(44-52(10)11)92(23)77(100)67(43-51(8)9)91(22)75(98)55(16)84-82(105)107-47-62-60-38-31-29-36-58(60)59-37-30-32-39-61(59)62/h26-32,34-39,48-56,62-68,70-71H,25,33,40-47H2,1-24H3,(H,83,95)(H,84,105)(H,85,96)(H,86,97)/t55-,56+,63+,64+,65+,66+,67+,68+,70+,71+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 1490.98 g/mol, XLogP of 8.89, 40 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 10725207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).