tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate

C73H101N7O10 — CID 58341059

IUPACtert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate
SMILESCC(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C73H101N7O10/c1-49(50(2)70(87)89-72(4,5)6)64(81)74-62(54-29-19-13-20-30-54)68(85)79-41-23-33-60(79)47-77(43-39-52-25-15-11-16-26-52)66(83)58-37-35-57-46-59(38-36-56(57)45-58)67(84)78(44-40-53-27-17-12-18-28-53)48-61-34-24-42-80(61)69(86)63(55-31-21-14-22-32-55)75-65(82)51(3)76(10)71(88)90-73(7,8)9/h11-12,15-18,25-28,35-38,45-46,49-51,54-55,60-63H,13-14,19-24,29-34,39-44,47-48H2,1-10H3,(H,74,81)(H,75,82)/t49-,50?,51+,60+,61+,62+,63+/m1/s1
InChIKeyVVGVOMMYOARRPD-JCRSAQCESA-N
MW1236.65 g/mol
LogP11.19
Rot. Bonds23

About tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate

tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate (PubChem CID 58341059) has the molecular formula C73H101N7O10 and a molecular weight of 1236.65 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate
PubChem CID58341059
Molecular FormulaC73H101N7O10
Molecular Weight1236.65 g/mol
Exact Mass1235.76
IUPAC Nametert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate
SMILESCC(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)ccc2c1)C1CCCCC1
InChIInChI=1S/C73H101N7O10/c1-49(50(2)70(87)89-72(4,5)6)64(81)74-62(54-29-19-13-20-30-54)68(85)79-41-23-33-60(79)47-77(43-39-52-25-15-11-16-26-52)66(83)58-37-35-57-46-59(38-36-56(57)45-58)67(84)78(44-40-53-27-17-12-18-28-53)48-61-34-24-42-80(61)69(86)63(55-31-21-14-22-32-55)75-65(82)51(3)76(10)71(88)90-73(7,8)9/h11-12,15-18,25-28,35-38,45-46,49-51,54-55,60-63H,13-14,19-24,29-34,39-44,47-48H2,1-10H3,(H,74,81)(H,75,82)/t49-,50?,51+,60+,61+,62+,63+/m1/s1
InChIKeyVVGVOMMYOARRPD-JCRSAQCESA-N
XLogP11.19
TPSA195.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.65
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate (CID 58341059) is tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate is CC(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)c1ccc2cc(C(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)ccc2c1)C1CCCCC1.
What is the InChIKey of tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate?
The InChIKey is VVGVOMMYOARRPD-JCRSAQCESA-N. The full InChI is InChI=1S/C73H101N7O10/c1-49(50(2)70(87)89-72(4,5)6)64(81)74-62(54-29-19-13-20-30-54)68(85)79-41-23-33-60(79)47-77(43-39-52-25-15-11-16-26-52)66(83)58-37-35-57-46-59(38-36-56(57)45-58)67(84)78(44-40-53-27-17-12-18-28-53)48-61-34-24-42-80(61)69(86)63(55-31-21-14-22-32-55)75-65(82)51(3)76(10)71(88)90-73(7,8)9/h11-12,15-18,25-28,35-38,45-46,49-51,54-55,60-63H,13-14,19-24,29-34,39-44,47-48H2,1-10H3,(H,74,81)(H,75,82)/t49-,50?,51+,60+,61+,62+,63+/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate?
tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate has a molecular weight of 1236.65 g/mol, XLogP of 11.19, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[[6-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]naphthalene-2-carbonyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 58341059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).