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

C72H96N10O10 — CID 45110195

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenyl-2-(3-phenylpropoxy)ethyl]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](COCCCc4ccccc4)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](COCCCc1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C72H96N10O10/c1-47(73-9)63(83)79-61(71(3,4)5)69(89)81-43-55(41-59(81)67(87)77-57(51-31-19-13-20-32-51)45-91-39-23-29-49-25-15-11-16-26-49)75-65(85)53-35-37-54(38-36-53)66(86)76-56-42-60(82(44-56)70(90)62(72(6,7)8)80-64(84)48(2)74-10)68(88)78-58(52-33-21-14-22-34-52)46-92-40-24-30-50-27-17-12-18-28-50/h11-22,25-28,31-38,47-48,55-62,73-74H,23-24,29-30,39-46H2,1-10H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,83)(H,80,84)/t47-,48-,55-,56-,57+,58+,59-,60-,61+,62+/m0/s1
InChIKeyITXQSJPXTQRFCC-MUZOXTSBSA-N
MW1261.62 g/mol
LogP6.38
Rot. Bonds30

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 45110195) has the molecular formula C72H96N10O10 and a molecular weight of 1261.62 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)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID45110195
Molecular FormulaC72H96N10O10
Molecular Weight1261.62 g/mol
Exact Mass1260.73
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenyl-2-(3-phenylpropoxy)ethyl]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](COCCCc4ccccc4)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](COCCCc1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C72H96N10O10/c1-47(73-9)63(83)79-61(71(3,4)5)69(89)81-43-55(41-59(81)67(87)77-57(51-31-19-13-20-32-51)45-91-39-23-29-49-25-15-11-16-26-49)75-65(85)53-35-37-54(38-36-53)66(86)76-56-42-60(82(44-56)70(90)62(72(6,7)8)80-64(84)48(2)74-10)68(88)78-58(52-33-21-14-22-34-52)46-92-40-24-30-50-27-17-12-18-28-50/h11-22,25-28,31-38,47-48,55-62,73-74H,23-24,29-30,39-46H2,1-10H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,83)(H,80,84)/t47-,48-,55-,56-,57+,58+,59-,60-,61+,62+/m0/s1
InChIKeyITXQSJPXTQRFCC-MUZOXTSBSA-N
XLogP6.38
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.62
LogP ≤ 56.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 45110195) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1S)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]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](COCCCc4ccccc4)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](COCCCc1ccccc1)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)-1-phenyl-2-(3-phenylpropoxy)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is ITXQSJPXTQRFCC-MUZOXTSBSA-N. The full InChI is InChI=1S/C72H96N10O10/c1-47(73-9)63(83)79-61(71(3,4)5)69(89)81-43-55(41-59(81)67(87)77-57(51-31-19-13-20-32-51)45-91-39-23-29-49-25-15-11-16-26-49)75-65(85)53-35-37-54(38-36-53)66(86)76-56-42-60(82(44-56)70(90)62(72(6,7)8)80-64(84)48(2)74-10)68(88)78-58(52-33-21-14-22-34-52)46-92-40-24-30-50-27-17-12-18-28-50/h11-22,25-28,31-38,47-48,55-62,73-74H,23-24,29-30,39-46H2,1-10H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,83)(H,80,84)/t47-,48-,55-,56-,57+,58+,59-,60-,61+,62+/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)-1-phenyl-2-(3-phenylpropoxy)ethyl]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)-1-phenyl-2-(3-phenylpropoxy)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1261.62 g/mol, XLogP of 6.38, 30 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)-1-phenyl-2-(3-phenylpropoxy)ethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 45110195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).