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

C66H76N10O6S2 — CID 44633653

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(4-phenylphenyl)-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(-c5ccc(-c6ccccc6)cc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(C)(C)C
InChIInChI=1S/C66H76N10O6S2/c1-39(67-9)57(77)73-55(65(3,4)5)63(81)75-35-49(33-53(75)61-71-51(37-83-61)45-25-21-43(22-26-45)41-17-13-11-14-18-41)69-59(79)47-29-31-48(32-30-47)60(80)70-50-34-54(76(36-50)64(82)56(66(6,7)8)74-58(78)40(2)68-10)62-72-52(38-84-62)46-27-23-44(24-28-46)42-19-15-12-16-20-42/h11-32,37-40,49-50,53-56,67-68H,33-36H2,1-10H3,(H,69,79)(H,70,80)(H,73,77)(H,74,78)/t39-,40-,49-,50-,53-,54-,55+,56+/m0/s1
InChIKeyROGXEAQPKQOHNR-UWIAXVLWSA-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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44633653) 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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44633653
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-(4-phenylphenyl)-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(-c5ccc(-c6ccccc6)cc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(C)(C)C
InChIInChI=1S/C66H76N10O6S2/c1-39(67-9)57(77)73-55(65(3,4)5)63(81)75-35-49(33-53(75)61-71-51(37-83-61)45-25-21-43(22-26-45)41-17-13-11-14-18-41)69-59(79)47-29-31-48(32-30-47)60(80)70-50-34-54(76(36-50)64(82)56(66(6,7)8)74-58(78)40(2)68-10)62-72-52(38-84-62)46-27-23-44(24-28-46)42-19-15-12-16-20-42/h11-32,37-40,49-50,53-56,67-68H,33-36H2,1-10H3,(H,69,79)(H,70,80)(H,73,77)(H,74,78)/t39-,40-,49-,50-,53-,54-,55+,56+/m0/s1
InChIKeyROGXEAQPKQOHNR-UWIAXVLWSA-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-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44633653) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[4-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-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(-c5ccc(-c6ccccc6)cc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccc(-c3ccccc3)cc2)cs1)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-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is ROGXEAQPKQOHNR-UWIAXVLWSA-N. The full InChI is InChI=1S/C66H76N10O6S2/c1-39(67-9)57(77)73-55(65(3,4)5)63(81)75-35-49(33-53(75)61-71-51(37-83-61)45-25-21-43(22-26-45)41-17-13-11-14-18-41)69-59(79)47-29-31-48(32-30-47)60(80)70-50-34-54(76(36-50)64(82)56(66(6,7)8)74-58(78)40(2)68-10)62-72-52(38-84-62)46-27-23-44(24-28-46)42-19-15-12-16-20-42/h11-32,37-40,49-50,53-56,67-68H,33-36H2,1-10H3,(H,69,79)(H,70,80)(H,73,77)(H,74,78)/t39-,40-,49-,50-,53-,54-,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-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44633653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).