benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate

C56H83N5O13 — CID 22942122

IUPACbenzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C56H83N5O13/c1-35(2)31-43(53(70)71-34-37-22-15-13-16-23-37)60-52(69)48(38-24-17-14-18-25-38)61-51(68)41(32-39-26-20-19-21-36(39)3)59-49(66)40(27-29-45(63)72-54(4,5)6)58-50(67)42(33-47(65)74-56(10,11)12)57-44(62)28-30-46(64)73-55(7,8)9/h13,15-16,19-23,26,35,38,40-43,48H,14,17-18,24-25,27-34H2,1-12H3,(H,57,62)(H,58,67)(H,59,66)(H,60,69)(H,61,68)/t40-,41-,42-,43-,48-/m0/s1
InChIKeyXFXNXPTUACZUOZ-UOPMDSPFSA-N
MW1034.30 g/mol
LogP6.31
Rot. Bonds25

About benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate (PubChem CID 22942122) has the molecular formula C56H83N5O13 and a molecular weight of 1034.30 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate
PubChem CID22942122
Molecular FormulaC56H83N5O13
Molecular Weight1034.30 g/mol
Exact Mass1033.60
IUPAC Namebenzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate
SMILESCc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C56H83N5O13/c1-35(2)31-43(53(70)71-34-37-22-15-13-16-23-37)60-52(69)48(38-24-17-14-18-25-38)61-51(68)41(32-39-26-20-19-21-36(39)3)59-49(66)40(27-29-45(63)72-54(4,5)6)58-50(67)42(33-47(65)74-56(10,11)12)57-44(62)28-30-46(64)73-55(7,8)9/h13,15-16,19-23,26,35,38,40-43,48H,14,17-18,24-25,27-34H2,1-12H3,(H,57,62)(H,58,67)(H,59,66)(H,60,69)(H,61,68)/t40-,41-,42-,43-,48-/m0/s1
InChIKeyXFXNXPTUACZUOZ-UOPMDSPFSA-N
XLogP6.31
TPSA250.70 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.30
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate 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-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-(2-methylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 22942141
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-cyclohexyloxy-5-oxopentanoyl]amino]-4-methylpentanoate
CID 15940120
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 142060041
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoate
CID 10557144
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
benzyl (2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 154533429
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
tert-butyl (4S)-5-(3-methylbutylamino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoate
CID 172713539
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate (CID 22942122) is benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate is Cc1ccccc1C[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
The InChIKey is XFXNXPTUACZUOZ-UOPMDSPFSA-N. The full InChI is InChI=1S/C56H83N5O13/c1-35(2)31-43(53(70)71-34-37-22-15-13-16-23-37)60-52(69)48(38-24-17-14-18-25-38)61-51(68)41(32-39-26-20-19-21-36(39)3)59-49(66)40(27-29-45(63)72-54(4,5)6)58-50(67)42(33-47(65)74-56(10,11)12)57-44(62)28-30-46(64)73-55(7,8)9/h13,15-16,19-23,26,35,38,40-43,48H,14,17-18,24-25,27-34H2,1-12H3,(H,57,62)(H,58,67)(H,59,66)(H,60,69)(H,61,68)/t40-,41-,42-,43-,48-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate has a molecular weight of 1034.30 g/mol, XLogP of 6.31, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-(2-methylphenyl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 22942122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).