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

C74H92N14O8 — CID 58264173

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[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](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCCCC1
InChIInChI=1S/C74H92N14O8/c1-5-49(2)66(90)82-65(54-26-16-9-17-27-54)72(96)88-44-58(41-60(88)46-84(39-33-52-22-12-7-13-23-52)71(95)63-48-86-37-19-35-77-74(86)81-63)79-68(92)56-30-28-55(29-31-56)67(91)78-57-40-59(87(43-57)69(93)61(42-64(89)50(3)75-4)53-24-14-8-15-25-53)45-83(38-32-51-20-10-6-11-21-51)70(94)62-47-85-36-18-34-76-73(85)80-62/h6-7,10-13,18-23,28-31,34-37,47-50,53-54,57-61,65,75H,5,8-9,14-17,24-27,32-33,38-46H2,1-4H3,(H,78,91)(H,79,92)(H,82,90)/t49-,50+,57+,58+,59+,60+,61+,65+/m1/s1
InChIKeySTRMHLHCCYOBPT-KLLPSZITSA-N
MW1305.64 g/mol
LogP7.82
Rot. Bonds27

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

1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58264173) has the molecular formula C74H92N14O8 and a molecular weight of 1305.64 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58264173
Molecular FormulaC74H92N14O8
Molecular Weight1305.64 g/mol
Exact Mass1304.72
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[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](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCCCC1
InChIInChI=1S/C74H92N14O8/c1-5-49(2)66(90)82-65(54-26-16-9-17-27-54)72(96)88-44-58(41-60(88)46-84(39-33-52-22-12-7-13-23-52)71(95)63-48-86-37-19-35-77-74(86)81-63)79-68(92)56-30-28-55(29-31-56)67(91)78-57-40-59(87(43-57)69(93)61(42-64(89)50(3)75-4)53-24-14-8-15-25-53)45-83(38-32-51-20-10-6-11-21-51)70(94)62-47-85-36-18-34-76-73(85)80-62/h6-7,10-13,18-23,28-31,34-37,47-50,53-54,57-61,65,75H,5,8-9,14-17,24-27,32-33,38-46H2,1-4H3,(H,78,91)(H,79,92)(H,82,90)/t49-,50+,57+,58+,59+,60+,61+,65+/m1/s1
InChIKeySTRMHLHCCYOBPT-KLLPSZITSA-N
XLogP7.82
TPSA258.02 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.64
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58264173) is 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[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](CC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1)C1CCCCC1.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is STRMHLHCCYOBPT-KLLPSZITSA-N. The full InChI is InChI=1S/C74H92N14O8/c1-5-49(2)66(90)82-65(54-26-16-9-17-27-54)72(96)88-44-58(41-60(88)46-84(39-33-52-22-12-7-13-23-52)71(95)63-48-86-37-19-35-77-74(86)81-63)79-68(92)56-30-28-55(29-31-56)67(91)78-57-40-59(87(43-57)69(93)61(42-64(89)50(3)75-4)53-24-14-8-15-25-53)45-83(38-32-51-20-10-6-11-21-51)70(94)62-47-85-36-18-34-76-73(85)80-62/h6-7,10-13,18-23,28-31,34-37,47-50,53-54,57-61,65,75H,5,8-9,14-17,24-27,32-33,38-46H2,1-4H3,(H,78,91)(H,79,92)(H,82,90)/t49-,50+,57+,58+,59+,60+,61+,65+/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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 1305.64 g/mol, XLogP of 7.82, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]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 58264173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).