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

C70H92N10O10 — CID 45110430

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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)Cc4ccccc4)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)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C70H92N10O10/c1-45(71-9)61(81)77-59(69(3,4)5)67(87)79-39-53(37-57(79)65(85)75-55(35-47-23-15-11-16-24-47)43-89-41-49-27-19-13-20-28-49)73-63(83)51-31-33-52(34-32-51)64(84)74-54-38-58(80(40-54)68(88)60(70(6,7)8)78-62(82)46(2)72-10)66(86)76-56(36-48-25-17-12-18-26-48)44-90-42-50-29-21-14-22-30-50/h11-34,45-46,53-60,71-72H,35-44H2,1-10H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,81)(H,78,82)/t45-,46-,53-,54-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKeyKCRZUAXNRADRIF-IADLISIJSA-N
MW1233.57 g/mol
LogP5.25
Rot. Bonds28

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 45110430) has the molecular formula C70H92N10O10 and a molecular weight of 1233.57 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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID45110430
Molecular FormulaC70H92N10O10
Molecular Weight1233.57 g/mol
Exact Mass1232.70
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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)Cc4ccccc4)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)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C70H92N10O10/c1-45(71-9)61(81)77-59(69(3,4)5)67(87)79-39-53(37-57(79)65(85)75-55(35-47-23-15-11-16-24-47)43-89-41-49-27-19-13-20-28-49)73-63(83)51-31-33-52(34-32-51)64(84)74-54-38-58(80(40-54)68(88)60(70(6,7)8)78-62(82)46(2)72-10)66(86)76-56(36-48-25-17-12-18-26-48)44-90-42-50-29-21-14-22-30-50/h11-34,45-46,53-60,71-72H,35-44H2,1-10H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,81)(H,78,82)/t45-,46-,53-,54-,55-,56-,57-,58-,59+,60+/m0/s1
InChIKeyKCRZUAXNRADRIF-IADLISIJSA-N
XLogP5.25
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.57
LogP ≤ 55.25
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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 45110430) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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)Cc4ccccc4)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)Cc1ccccc1)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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is KCRZUAXNRADRIF-IADLISIJSA-N. The full InChI is InChI=1S/C70H92N10O10/c1-45(71-9)61(81)77-59(69(3,4)5)67(87)79-39-53(37-57(79)65(85)75-55(35-47-23-15-11-16-24-47)43-89-41-49-27-19-13-20-28-49)73-63(83)51-31-33-52(34-32-51)64(84)74-54-38-58(80(40-54)68(88)60(70(6,7)8)78-62(82)46(2)72-10)66(86)76-56(36-48-25-17-12-18-26-48)44-90-42-50-29-21-14-22-30-50/h11-34,45-46,53-60,71-72H,35-44H2,1-10H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,81)(H,78,82)/t45-,46-,53-,54-,55-,56-,57-,58-,59+,60+/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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1233.57 g/mol, XLogP of 5.25, 28 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-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 45110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).