1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C72H90N16O8 — CID 44517178

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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](CN(CCc4ccccc4)C(=O)c4cn5cccnc5n4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCCCC1
InChIInChI=1S/C72H90N16O8/c1-47(73-3)63(89)81-61(51-23-13-7-14-24-51)69(95)87-41-55(39-57(87)43-83(37-31-49-19-9-5-10-20-49)67(93)59-45-85-35-17-33-75-71(85)79-59)77-65(91)53-27-29-54(30-28-53)66(92)78-56-40-58(88(42-56)70(96)62(52-25-15-8-16-26-52)82-64(90)48(2)74-4)44-84(38-32-50-21-11-6-12-22-50)68(94)60-46-86-36-18-34-76-72(86)80-60/h5-6,9-12,17-22,27-30,33-36,45-48,51-52,55-58,61-62,73-74H,7-8,13-16,23-26,31-32,37-44H2,1-4H3,(H,77,91)(H,78,92)(H,81,89)(H,82,90)/t47-,48-,55-,56-,57-,58-,61-,62-/m0/s1
InChIKeyXBQDNXGUPFUBEM-UMHDXGMBSA-N
MW1307.62 g/mol
LogP5.29
Rot. Bonds26

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44517178) has the molecular formula C72H90N16O8 and a molecular weight of 1307.62 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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44517178
Molecular FormulaC72H90N16O8
Molecular Weight1307.62 g/mol
Exact Mass1306.71
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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](CN(CCc4ccccc4)C(=O)c4cn5cccnc5n4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCCCC1
InChIInChI=1S/C72H90N16O8/c1-47(73-3)63(89)81-61(51-23-13-7-14-24-51)69(95)87-41-55(39-57(87)43-83(37-31-49-19-9-5-10-20-49)67(93)59-45-85-35-17-33-75-71(85)79-59)77-65(91)53-27-29-54(30-28-53)66(92)78-56-40-58(88(42-56)70(96)62(52-25-15-8-16-26-52)82-64(90)48(2)74-4)44-84(38-32-50-21-11-6-12-22-50)68(94)60-46-86-36-18-34-76-72(86)80-60/h5-6,9-12,17-22,27-30,33-36,45-48,51-52,55-58,61-62,73-74H,7-8,13-16,23-26,31-32,37-44H2,1-4H3,(H,77,91)(H,78,92)(H,81,89)(H,82,90)/t47-,48-,55-,56-,57-,58-,61-,62-/m0/s1
InChIKeyXBQDNXGUPFUBEM-UMHDXGMBSA-N
XLogP5.29
TPSA282.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.62
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44517178) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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](CN(CCc4ccccc4)C(=O)c4cn5cccnc5n4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is XBQDNXGUPFUBEM-UMHDXGMBSA-N. The full InChI is InChI=1S/C72H90N16O8/c1-47(73-3)63(89)81-61(51-23-13-7-14-24-51)69(95)87-41-55(39-57(87)43-83(37-31-49-19-9-5-10-20-49)67(93)59-45-85-35-17-33-75-71(85)79-59)77-65(91)53-27-29-54(30-28-53)66(92)78-56-40-58(88(42-56)70(96)62(52-25-15-8-16-26-52)82-64(90)48(2)74-4)44-84(38-32-50-21-11-6-12-22-50)68(94)60-46-86-36-18-34-76-72(86)80-60/h5-6,9-12,17-22,27-30,33-36,45-48,51-52,55-58,61-62,73-74H,7-8,13-16,23-26,31-32,37-44H2,1-4H3,(H,77,91)(H,78,92)(H,81,89)(H,82,90)/t47-,48-,55-,56-,57-,58-,61-,62-/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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1307.62 g/mol, XLogP of 5.29, 26 rotatable bonds, 6 hydrogen bond donors, and 16 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-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44517178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).