6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

C62H76N10O6S2 — CID 91159203

IUPAC6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc3cc(C(=O)NC4CC(C5N=C(c6ccccc6)CS5)N(C(=O)C(NC(=O)C(C)NC)C5CCCCC5)C4)ccc3c2)CC1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C62H76N10O6S2/c1-37(63-3)55(73)69-53(41-21-13-7-14-22-41)61(77)71-33-47(31-51(71)59-67-49(35-79-59)39-17-9-5-10-18-39)65-57(75)45-27-25-44-30-46(28-26-43(44)29-45)58(76)66-48-32-52(60-68-50(36-80-60)40-19-11-6-12-20-40)72(34-48)62(78)54(42-23-15-8-16-24-42)70-56(74)38(2)64-4/h5-6,9-12,17-20,25-30,35,37-38,41-42,47-48,51-54,60,63-64H,7-8,13-16,21-24,31-34,36H2,1-4H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)
InChIKeyCOCSTLHZLLKUNA-UHFFFAOYSA-N
MW1121.49 g/mol
LogP7.64
Rot. Bonds18

About 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 91159203) has the molecular formula C62H76N10O6S2 and a molecular weight of 1121.49 g/mol. Its IUPAC name is 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
PubChem CID91159203
Molecular FormulaC62H76N10O6S2
Molecular Weight1121.49 g/mol
Exact Mass1120.54
IUPAC Name6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc3cc(C(=O)NC4CC(C5N=C(c6ccccc6)CS5)N(C(=O)C(NC(=O)C(C)NC)C5CCCCC5)C4)ccc3c2)CC1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C62H76N10O6S2/c1-37(63-3)55(73)69-53(41-21-13-7-14-22-41)61(77)71-33-47(31-51(71)59-67-49(35-79-59)39-17-9-5-10-18-39)65-57(75)45-27-25-44-30-46(28-26-43(44)29-45)58(76)66-48-32-52(60-68-50(36-80-60)40-19-11-6-12-20-40)72(34-48)62(78)54(42-23-15-8-16-24-42)70-56(74)38(2)64-4/h5-6,9-12,17-20,25-30,35,37-38,41-42,47-48,51-54,60,63-64H,7-8,13-16,21-24,31-34,36H2,1-4H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)
InChIKeyCOCSTLHZLLKUNA-UHFFFAOYSA-N
XLogP7.64
TPSA206.33 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.49
LogP ≤ 57.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide with MolForge

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Related Compounds

N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 75060167
1-N,4-N-bis[1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-5-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 143936238
1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-methyl-4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 75060166
N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 75060758
N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 44634195
4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(4-methylbenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 91269188
N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[4-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
CID 75060794
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44513774
1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 90696263
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
CID 44514974
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-methylnaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 90051237
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The IUPAC name of 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 91159203) is 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.
What is the SMILES notation for 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The canonical SMILES for 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc3cc(C(=O)NC4CC(C5N=C(c6ccccc6)CS5)N(C(=O)C(NC(=O)C(C)NC)C5CCCCC5)C4)ccc3c2)CC1c1nc(-c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The InChIKey is COCSTLHZLLKUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76N10O6S2/c1-37(63-3)55(73)69-53(41-21-13-7-14-22-41)61(77)71-33-47(31-51(71)59-67-49(35-79-59)39-17-9-5-10-18-39)65-57(75)45-27-25-44-30-46(28-26-43(44)29-45)58(76)66-48-32-52(60-68-50(36-80-60)40-19-11-6-12-20-40)72(34-48)62(78)54(42-23-15-8-16-24-42)70-56(74)38(2)64-4/h5-6,9-12,17-20,25-30,35,37-38,41-42,47-48,51-54,60,63-64H,7-8,13-16,21-24,31-34,36H2,1-4H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74).
What are the key properties of 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1121.49 g/mol, XLogP of 7.64, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-2,5-dihydro-1,3-thiazol-2-yl)pyrrolidin-3-yl]-2-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 91159203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).