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

C68H88N10O10 — CID 45110327

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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](COCc4ccccc4)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](COCc1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C68H88N10O10/c1-43(69-9)59(79)75-57(67(3,4)5)65(85)77-37-51(35-55(77)63(83)73-53(47-27-19-13-20-28-47)41-87-39-45-23-15-11-16-24-45)71-61(81)49-31-33-50(34-32-49)62(82)72-52-36-56(78(38-52)66(86)58(68(6,7)8)76-60(80)44(2)70-10)64(84)74-54(48-29-21-14-22-30-48)42-88-40-46-25-17-12-18-26-46/h11-34,43-44,51-58,69-70H,35-42H2,1-10H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)/t43-,44-,51-,52-,53-,54-,55-,56-,57+,58+/m0/s1
InChIKeyNCBNWSFTNDUEKI-VEKBNTAISA-N
MW1205.51 g/mol
LogP5.51
Rot. Bonds26

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 45110327) has the molecular formula C68H88N10O10 and a molecular weight of 1205.51 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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID45110327
Molecular FormulaC68H88N10O10
Molecular Weight1205.51 g/mol
Exact Mass1204.67
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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](COCc4ccccc4)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](COCc1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C68H88N10O10/c1-43(69-9)59(79)75-57(67(3,4)5)65(85)77-37-51(35-55(77)63(83)73-53(47-27-19-13-20-28-47)41-87-39-45-23-15-11-16-24-45)71-61(81)49-31-33-50(34-32-49)62(82)72-52-36-56(78(38-52)66(86)58(68(6,7)8)76-60(80)44(2)70-10)64(84)74-54(48-29-21-14-22-30-48)42-88-40-46-25-17-12-18-26-46/h11-34,43-44,51-58,69-70H,35-42H2,1-10H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)/t43-,44-,51-,52-,53-,54-,55-,56-,57+,58+/m0/s1
InChIKeyNCBNWSFTNDUEKI-VEKBNTAISA-N
XLogP5.51
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.51
LogP ≤ 55.51
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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 45110327) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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](COCc4ccccc4)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](COCc1ccccc1)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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is NCBNWSFTNDUEKI-VEKBNTAISA-N. The full InChI is InChI=1S/C68H88N10O10/c1-43(69-9)59(79)75-57(67(3,4)5)65(85)77-37-51(35-55(77)63(83)73-53(47-27-19-13-20-28-47)41-87-39-45-23-15-11-16-24-45)71-61(81)49-31-33-50(34-32-49)62(82)72-52-36-56(78(38-52)66(86)58(68(6,7)8)76-60(80)44(2)70-10)64(84)74-54(48-29-21-14-22-30-48)42-88-40-46-25-17-12-18-26-46/h11-34,43-44,51-58,69-70H,35-42H2,1-10H3,(H,71,81)(H,72,82)(H,73,83)(H,74,84)(H,75,79)(H,76,80)/t43-,44-,51-,52-,53-,54-,55-,56-,57+,58+/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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1205.51 g/mol, XLogP of 5.51, 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-[[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 45110327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).