1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C72H84N10O6S2 — CID 44632548

IUPAC1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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(C(c5ccccc5)c5ccccc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C72H84N10O6S2/c1-45(73-3)65(83)79-63(51-31-19-9-20-32-51)71(87)81-41-55(39-59(81)69-77-57(43-89-69)61(47-23-11-5-12-24-47)48-25-13-6-14-26-48)75-67(85)53-35-37-54(38-36-53)68(86)76-56-40-60(82(42-56)72(88)64(52-33-21-10-22-34-52)80-66(84)46(2)74-4)70-78-58(44-90-70)62(49-27-15-7-16-28-49)50-29-17-8-18-30-50/h5-8,11-18,23-30,35-38,43-46,51-52,55-56,59-64,73-74H,9-10,19-22,31-34,39-42H2,1-4H3,(H,75,85)(H,76,86)(H,79,83)(H,80,84)/t45-,46-,55-,56-,59-,60-,63-,64-/m0/s1
InChIKeyOYPZAXWBYJRYHQ-ZORRDBRHSA-N
MW1249.66 g/mol
LogP10.45
Rot. Bonds22

About 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44632548) has the molecular formula C72H84N10O6S2 and a molecular weight of 1249.66 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44632548
Molecular FormulaC72H84N10O6S2
Molecular Weight1249.66 g/mol
Exact Mass1248.60
IUPAC Name1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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(C(c5ccccc5)c5ccccc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C72H84N10O6S2/c1-45(73-3)65(83)79-63(51-31-19-9-20-32-51)71(87)81-41-55(39-59(81)69-77-57(43-89-69)61(47-23-11-5-12-24-47)48-25-13-6-14-26-48)75-67(85)53-35-37-54(38-36-53)68(86)76-56-40-60(82(42-56)72(88)64(52-33-21-10-22-34-52)80-66(84)46(2)74-4)70-78-58(44-90-70)62(49-27-15-7-16-28-49)50-29-17-8-18-30-50/h5-8,11-18,23-30,35-38,43-46,51-52,55-56,59-64,73-74H,9-10,19-22,31-34,39-42H2,1-4H3,(H,75,85)(H,76,86)(H,79,83)(H,80,84)/t45-,46-,55-,56-,59-,60-,63-,64-/m0/s1
InChIKeyOYPZAXWBYJRYHQ-ZORRDBRHSA-N
XLogP10.45
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001249.66
LogP ≤ 510.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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CID 122189803
CID 122189803
CID 122189804
CID 122189804
CID 10417806
CID 10417806
CID 122189792
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CID 122189793
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CID 122189795
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CID 122189796

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44632548) is 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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(C(c5ccccc5)c5ccccc5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(C(c2ccccc2)c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is OYPZAXWBYJRYHQ-ZORRDBRHSA-N. The full InChI is InChI=1S/C72H84N10O6S2/c1-45(73-3)65(83)79-63(51-31-19-9-20-32-51)71(87)81-41-55(39-59(81)69-77-57(43-89-69)61(47-23-11-5-12-24-47)48-25-13-6-14-26-48)75-67(85)53-35-37-54(38-36-53)68(86)76-56-40-60(82(42-56)72(88)64(52-33-21-10-22-34-52)80-66(84)46(2)74-4)70-78-58(44-90-70)62(49-27-15-7-16-28-49)50-29-17-8-18-30-50/h5-8,11-18,23-30,35-38,43-46,51-52,55-56,59-64,73-74H,9-10,19-22,31-34,39-42H2,1-4H3,(H,75,85)(H,76,86)(H,79,83)(H,80,84)/t45-,46-,55-,56-,59-,60-,63-,64-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1249.66 g/mol, XLogP of 10.45, 22 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)-5-(4-benzhydryl-1,3-thiazol-2-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44632548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).