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

C72H92N10O10 — CID 88942554

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C72H92N10O10/c1-47(73-3)65(83)79-63(53-31-19-9-20-32-53)71(89)81-41-57(39-61(81)69(87)77-59(51-27-15-7-16-28-51)45-91-43-49-23-11-5-12-24-49)75-67(85)55-35-37-56(38-36-55)68(86)76-58-40-62(82(42-58)72(90)64(54-33-21-10-22-34-54)80-66(84)48(2)74-4)70(88)78-60(52-29-17-8-18-30-52)46-92-44-50-25-13-6-14-26-50/h5-8,11-18,23-30,35-38,47-48,53-54,57-64,73-74H,9-10,19-22,31-34,39-46H2,1-4H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,83)(H,80,84)/t47-,48-,57-,58-,59+,60+,61-,62-,63-,64-/m0/s1
InChIKeyAAAXYFZXEXINTQ-SDTVXDABSA-N
MW1257.59 g/mol
LogP6.58
Rot. Bonds28

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

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 88942554) has the molecular formula C72H92N10O10 and a molecular weight of 1257.59 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID88942554
Molecular FormulaC72H92N10O10
Molecular Weight1257.59 g/mol
Exact Mass1256.70
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C72H92N10O10/c1-47(73-3)65(83)79-63(53-31-19-9-20-32-53)71(89)81-41-57(39-61(81)69(87)77-59(51-27-15-7-16-28-51)45-91-43-49-23-11-5-12-24-49)75-67(85)55-35-37-56(38-36-55)68(86)76-58-40-62(82(42-58)72(90)64(54-33-21-10-22-34-54)80-66(84)48(2)74-4)70(88)78-60(52-29-17-8-18-30-52)46-92-44-50-25-13-6-14-26-50/h5-8,11-18,23-30,35-38,47-48,53-54,57-64,73-74H,9-10,19-22,31-34,39-46H2,1-4H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,83)(H,80,84)/t47-,48-,57-,58-,59+,60+,61-,62-,63-,64-/m0/s1
InChIKeyAAAXYFZXEXINTQ-SDTVXDABSA-N
XLogP6.58
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.59
LogP ≤ 56.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 88942554) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-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)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is AAAXYFZXEXINTQ-SDTVXDABSA-N. The full InChI is InChI=1S/C72H92N10O10/c1-47(73-3)65(83)79-63(53-31-19-9-20-32-53)71(89)81-41-57(39-61(81)69(87)77-59(51-27-15-7-16-28-51)45-91-43-49-23-11-5-12-24-49)75-67(85)55-35-37-56(38-36-55)68(86)76-58-40-62(82(42-58)72(90)64(54-33-21-10-22-34-54)80-66(84)48(2)74-4)70(88)78-60(52-29-17-8-18-30-52)46-92-44-50-25-13-6-14-26-50/h5-8,11-18,23-30,35-38,47-48,53-54,57-64,73-74H,9-10,19-22,31-34,39-46H2,1-4H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,83)(H,80,84)/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)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1257.59 g/mol, XLogP of 6.58, 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)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 88942554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).