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

C70H80N10O6S2 — CID 44632667

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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(-c5cccc(-c6ccccc6)c5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C70H80N10O6S2/c1-43(71-3)63(81)77-61(47-23-13-7-14-24-47)69(85)79-39-55(37-59(79)67-75-57(41-87-67)53-29-17-27-51(35-53)45-19-9-5-10-20-45)73-65(83)49-31-33-50(34-32-49)66(84)74-56-38-60(68-76-58(42-88-68)54-30-18-28-52(36-54)46-21-11-6-12-22-46)80(40-56)70(86)62(48-25-15-8-16-26-48)78-64(82)44(2)72-4/h5-6,9-12,17-22,27-36,41-44,47-48,55-56,59-62,71-72H,7-8,13-16,23-26,37-40H2,1-4H3,(H,73,83)(H,74,84)(H,77,81)(H,78,82)/t43-,44-,55-,56-,59-,60-,61-,62-/m0/s1
InChIKeyUZYIXAQZXLTSBF-UDNWTDHTSA-N
MW1221.61 g/mol
LogP10.76
Rot. Bonds20

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

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44632667) has the molecular formula C70H80N10O6S2 and a molecular weight of 1221.61 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44632667
Molecular FormulaC70H80N10O6S2
Molecular Weight1221.61 g/mol
Exact Mass1220.57
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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(-c5cccc(-c6ccccc6)c5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C70H80N10O6S2/c1-43(71-3)63(81)77-61(47-23-13-7-14-24-47)69(85)79-39-55(37-59(79)67-75-57(41-87-67)53-29-17-27-51(35-53)45-19-9-5-10-20-45)73-65(83)49-31-33-50(34-32-49)66(84)74-56-38-60(68-76-58(42-88-68)54-30-18-28-52(36-54)46-21-11-6-12-22-46)80(40-56)70(86)62(48-25-15-8-16-26-48)78-64(82)44(2)72-4/h5-6,9-12,17-22,27-36,41-44,47-48,55-56,59-62,71-72H,7-8,13-16,23-26,37-40H2,1-4H3,(H,73,83)(H,74,84)(H,77,81)(H,78,82)/t43-,44-,55-,56-,59-,60-,61-,62-/m0/s1
InChIKeyUZYIXAQZXLTSBF-UDNWTDHTSA-N
XLogP10.76
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001221.61
LogP ≤ 510.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44632667) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-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(-c5cccc(-c6ccccc6)c5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is UZYIXAQZXLTSBF-UDNWTDHTSA-N. The full InChI is InChI=1S/C70H80N10O6S2/c1-43(71-3)63(81)77-61(47-23-13-7-14-24-47)69(85)79-39-55(37-59(79)67-75-57(41-87-67)53-29-17-27-51(35-53)45-19-9-5-10-20-45)73-65(83)49-31-33-50(34-32-49)66(84)74-56-38-60(68-76-58(42-88-68)54-30-18-28-52(36-54)46-21-11-6-12-22-46)80(40-56)70(86)62(48-25-15-8-16-26-48)78-64(82)44(2)72-4/h5-6,9-12,17-22,27-36,41-44,47-48,55-56,59-62,71-72H,7-8,13-16,23-26,37-40H2,1-4H3,(H,73,83)(H,74,84)(H,77,81)(H,78,82)/t43-,44-,55-,56-,59-,60-,61-,62-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1221.61 g/mol, XLogP of 10.76, 20 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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44632667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).