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

C76H92N10O10 — CID 45110194

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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](COCc4ccc5ccccc5c4)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](COCc1ccc2ccccc2c1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C76H92N10O10/c1-47(77-9)67(87)83-65(75(3,4)5)73(93)85-41-59(39-63(85)71(91)81-61(53-23-13-11-14-24-53)45-95-43-49-29-31-51-21-17-19-27-57(51)37-49)79-69(89)55-33-35-56(36-34-55)70(90)80-60-40-64(86(42-60)74(94)66(76(6,7)8)84-68(88)48(2)78-10)72(92)82-62(54-25-15-12-16-26-54)46-96-44-50-30-32-52-22-18-20-28-58(52)38-50/h11-38,47-48,59-66,77-78H,39-46H2,1-10H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t47-,48-,59-,60-,61+,62+,63-,64-,65+,66+/m0/s1
InChIKeyNCZNBKKXZZKKBS-YWTOZXLFSA-N
MW1305.63 g/mol
LogP7.82
Rot. Bonds26

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 45110194) has the molecular formula C76H92N10O10 and a molecular weight of 1305.63 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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID45110194
Molecular FormulaC76H92N10O10
Molecular Weight1305.63 g/mol
Exact Mass1304.70
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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](COCc4ccc5ccccc5c4)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](COCc1ccc2ccccc2c1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C76H92N10O10/c1-47(77-9)67(87)83-65(75(3,4)5)73(93)85-41-59(39-63(85)71(91)81-61(53-23-13-11-14-24-53)45-95-43-49-29-31-51-21-17-19-27-57(51)37-49)79-69(89)55-33-35-56(36-34-55)70(90)80-60-40-64(86(42-60)74(94)66(76(6,7)8)84-68(88)48(2)78-10)72(92)82-62(54-25-15-12-16-26-54)46-96-44-50-30-32-52-22-18-20-28-58(52)38-50/h11-38,47-48,59-66,77-78H,39-46H2,1-10H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t47-,48-,59-,60-,61+,62+,63-,64-,65+,66+/m0/s1
InChIKeyNCZNBKKXZZKKBS-YWTOZXLFSA-N
XLogP7.82
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.63
LogP ≤ 57.82
H-Bond Donors ≤ 58
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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 45110194) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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](COCc4ccc5ccccc5c4)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](COCc1ccc2ccccc2c1)c1ccccc1)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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is NCZNBKKXZZKKBS-YWTOZXLFSA-N. The full InChI is InChI=1S/C76H92N10O10/c1-47(77-9)67(87)83-65(75(3,4)5)73(93)85-41-59(39-63(85)71(91)81-61(53-23-13-11-14-24-53)45-95-43-49-29-31-51-21-17-19-27-57(51)37-49)79-69(89)55-33-35-56(36-34-55)70(90)80-60-40-64(86(42-60)74(94)66(76(6,7)8)84-68(88)48(2)78-10)72(92)82-62(54-25-15-12-16-26-54)46-96-44-50-30-32-52-22-18-20-28-58(52)38-50/h11-38,47-48,59-66,77-78H,39-46H2,1-10H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t47-,48-,59-,60-,61+,62+,63-,64-,65+,66+/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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]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-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1305.63 g/mol, XLogP of 7.82, 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)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-2-(naphthalen-2-ylmethoxy)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 45110194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).