1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C66H76N10O6S2 — CID 44633797

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(-c5ccccc5)s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(C)(C)C
InChIInChI=1S/C66H76N10O6S2/c1-39(67-9)57(77)73-55(65(3,4)5)63(81)75-37-47(35-49(75)61-71-51(41-23-15-11-16-24-41)53(83-61)43-27-19-13-20-28-43)69-59(79)45-31-33-46(34-32-45)60(80)70-48-36-50(76(38-48)64(82)56(66(6,7)8)74-58(78)40(2)68-10)62-72-52(42-25-17-12-18-26-42)54(84-62)44-29-21-14-22-30-44/h11-34,39-40,47-50,55-56,67-68H,35-38H2,1-10H3,(H,69,79)(H,70,80)(H,73,77)(H,74,78)/t39-,40-,47-,48-,49-,50-,55+,56+/m0/s1
InChIKeyCHYLCBOWAPBXQX-WNNFGLKGSA-N
MW1169.53 g/mol
LogP9.69
Rot. Bonds18

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44633797) has the molecular formula C66H76N10O6S2 and a molecular weight of 1169.53 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44633797
Molecular FormulaC66H76N10O6S2
Molecular Weight1169.53 g/mol
Exact Mass1168.54
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(-c5ccccc5)s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(C)(C)C
InChIInChI=1S/C66H76N10O6S2/c1-39(67-9)57(77)73-55(65(3,4)5)63(81)75-37-47(35-49(75)61-71-51(41-23-15-11-16-24-41)53(83-61)43-27-19-13-20-28-43)69-59(79)45-31-33-46(34-32-45)60(80)70-48-36-50(76(38-48)64(82)56(66(6,7)8)74-58(78)40(2)68-10)62-72-52(42-25-17-12-18-26-42)54(84-62)44-29-21-14-22-30-44/h11-34,39-40,47-50,55-56,67-68H,35-38H2,1-10H3,(H,69,79)(H,70,80)(H,73,77)(H,74,78)/t39-,40-,47-,48-,49-,50-,55+,56+/m0/s1
InChIKeyCHYLCBOWAPBXQX-WNNFGLKGSA-N
XLogP9.69
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.53
LogP ≤ 59.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44633797) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccccc5)c(-c5ccccc5)s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(C)(C)C.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is CHYLCBOWAPBXQX-WNNFGLKGSA-N. The full InChI is InChI=1S/C66H76N10O6S2/c1-39(67-9)57(77)73-55(65(3,4)5)63(81)75-37-47(35-49(75)61-71-51(41-23-15-11-16-24-41)53(83-61)43-27-19-13-20-28-43)69-59(79)45-31-33-46(34-32-45)60(80)70-48-36-50(76(38-48)64(82)56(66(6,7)8)74-58(78)40(2)68-10)62-72-52(42-25-17-12-18-26-42)54(84-62)44-29-21-14-22-30-44/h11-34,39-40,47-50,55-56,67-68H,35-38H2,1-10H3,(H,69,79)(H,70,80)(H,73,77)(H,74,78)/t39-,40-,47-,48-,49-,50-,55+,56+/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1169.53 g/mol, XLogP of 9.69, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4,5-diphenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44633797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).