1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C64H86N8O8 — CID 58264248

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N4CC[C@@H](c5ccccc5)C4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C64H86N8O8/c1-5-41(2)58(74)68-57(46-24-16-9-17-25-46)64(80)72-40-52(35-55(72)63(79)70-33-31-50(38-70)44-20-12-7-13-21-44)67-60(76)48-28-26-47(27-29-48)59(75)66-51-34-54(62(78)69-32-30-49(37-69)43-18-10-6-11-19-43)71(39-51)61(77)53(36-56(73)42(3)65-4)45-22-14-8-15-23-45/h6-7,10-13,18-21,26-29,41-42,45-46,49-55,57,65H,5,8-9,14-17,22-25,30-40H2,1-4H3,(H,66,75)(H,67,76)(H,68,74)/t41-,42+,49-,50-,51+,52+,53+,54+,55+,57+/m1/s1
InChIKeyUOLMSXBEOPINJE-AVDMQOQHSA-N
MW1095.44 g/mol
LogP6.99
Rot. Bonds19

About 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58264248) has the molecular formula C64H86N8O8 and a molecular weight of 1095.44 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58264248
Molecular FormulaC64H86N8O8
Molecular Weight1095.44 g/mol
Exact Mass1094.66
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N4CC[C@@H](c5ccccc5)C4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C64H86N8O8/c1-5-41(2)58(74)68-57(46-24-16-9-17-25-46)64(80)72-40-52(35-55(72)63(79)70-33-31-50(38-70)44-20-12-7-13-21-44)67-60(76)48-28-26-47(27-29-48)59(75)66-51-34-54(62(78)69-32-30-49(37-69)43-18-10-6-11-19-43)71(39-51)61(77)53(36-56(73)42(3)65-4)45-22-14-8-15-23-45/h6-7,10-13,18-21,26-29,41-42,45-46,49-55,57,65H,5,8-9,14-17,22-25,30-40H2,1-4H3,(H,66,75)(H,67,76)(H,68,74)/t41-,42+,49-,50-,51+,52+,53+,54+,55+,57+/m1/s1
InChIKeyUOLMSXBEOPINJE-AVDMQOQHSA-N
XLogP6.99
TPSA197.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.44
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide 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 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58264248) is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N4CC[C@@H](c5ccccc5)C4)N(C(=O)[C@@H](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1)C1CCCCC1.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is UOLMSXBEOPINJE-AVDMQOQHSA-N. The full InChI is InChI=1S/C64H86N8O8/c1-5-41(2)58(74)68-57(46-24-16-9-17-25-46)64(80)72-40-52(35-55(72)63(79)70-33-31-50(38-70)44-20-12-7-13-21-44)67-60(76)48-28-26-47(27-29-48)59(75)66-51-34-54(62(78)69-32-30-49(37-69)43-18-10-6-11-19-43)71(39-51)61(77)53(36-56(73)42(3)65-4)45-22-14-8-15-23-45/h6-7,10-13,18-21,26-29,41-42,45-46,49-55,57,65H,5,8-9,14-17,22-25,30-40H2,1-4H3,(H,66,75)(H,67,76)(H,68,74)/t41-,42+,49-,50-,51+,52+,53+,54+,55+,57+/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1095.44 g/mol, XLogP of 6.99, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58264248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).