1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C76H104N10O10 — CID 45110313

IUPAC1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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](C(=O)N[C@H](COCc4ccc(C(C)(C)C)cc4)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccc(C(C)(C)C)cc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C76H104N10O10/c1-47(77-15)65(87)83-63(75(9,10)11)71(93)85-41-57(39-61(85)69(91)81-59(51-23-19-17-20-24-51)45-95-43-49-27-35-55(36-28-49)73(3,4)5)79-67(89)53-31-33-54(34-32-53)68(90)80-58-40-62(86(42-58)72(94)64(76(12,13)14)84-66(88)48(2)78-16)70(92)82-60(52-25-21-18-22-26-52)46-96-44-50-29-37-56(38-30-50)74(6,7)8/h17-38,47-48,57-64,77-78H,39-46H2,1-16H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t47-,48-,57-,58-,59+,60+,61-,62-,63+,64+/m0/s1
InChIKeyDRNXTFBYRWDEHE-FPDSKQLPSA-N
MW1317.73 g/mol
LogP8.11
Rot. Bonds26

About 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 45110313) has the molecular formula C76H104N10O10 and a molecular weight of 1317.73 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID45110313
Molecular FormulaC76H104N10O10
Molecular Weight1317.73 g/mol
Exact Mass1316.79
IUPAC Name1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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](C(=O)N[C@H](COCc4ccc(C(C)(C)C)cc4)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccc(C(C)(C)C)cc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C76H104N10O10/c1-47(77-15)65(87)83-63(75(9,10)11)71(93)85-41-57(39-61(85)69(91)81-59(51-23-19-17-20-24-51)45-95-43-49-27-35-55(36-28-49)73(3,4)5)79-67(89)53-31-33-54(34-32-53)68(90)80-58-40-62(86(42-58)72(94)64(76(12,13)14)84-66(88)48(2)78-16)70(92)82-60(52-25-21-18-22-26-52)46-96-44-50-29-37-56(38-30-50)74(6,7)8/h17-38,47-48,57-64,77-78H,39-46H2,1-16H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t47-,48-,57-,58-,59+,60+,61-,62-,63+,64+/m0/s1
InChIKeyDRNXTFBYRWDEHE-FPDSKQLPSA-N
XLogP8.11
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.73
LogP ≤ 58.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 45110313) is 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]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](C(=O)N[C@H](COCc4ccc(C(C)(C)C)cc4)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccc(C(C)(C)C)cc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is DRNXTFBYRWDEHE-FPDSKQLPSA-N. The full InChI is InChI=1S/C76H104N10O10/c1-47(77-15)65(87)83-63(75(9,10)11)71(93)85-41-57(39-61(85)69(91)81-59(51-23-19-17-20-24-51)45-95-43-49-27-35-55(36-28-49)73(3,4)5)79-67(89)53-31-33-54(34-32-53)68(90)80-58-40-62(86(42-58)72(94)64(76(12,13)14)84-66(88)48(2)78-16)70(92)82-60(52-25-21-18-22-26-52)46-96-44-50-29-37-56(38-30-50)74(6,7)8/h17-38,47-48,57-64,77-78H,39-46H2,1-16H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t47-,48-,57-,58-,59+,60+,61-,62-,63+,64+/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-5-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1317.73 g/mol, XLogP of 8.11, 26 rotatable bonds, 8 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-[[(1S)-2-[(4-tert-butylphenyl)methoxy]-1-phenylethyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 45110313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).