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

C62H84N10O8 — CID 44516847

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]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)N4CC[C@@H](c5ccccc5)C4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C62H84N10O8/c1-39(63-3)55(73)67-53(43-21-13-7-14-22-43)61(79)71-37-49(33-51(71)59(77)69-31-29-47(35-69)41-17-9-5-10-18-41)65-57(75)45-25-27-46(28-26-45)58(76)66-50-34-52(60(78)70-32-30-48(36-70)42-19-11-6-12-20-42)72(38-50)62(80)54(44-23-15-8-16-24-44)68-56(74)40(2)64-4/h5-6,9-12,17-20,25-28,39-40,43-44,47-54,63-64H,7-8,13-16,21-24,29-38H2,1-4H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t39-,40-,47+,48+,49-,50-,51-,52-,53-,54-/m0/s1
InChIKeyYHXLCJNJSQREBC-QKWICELUSA-N
MW1097.42 g/mol
LogP4.46
Rot. Bonds18

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44516847) has the molecular formula C62H84N10O8 and a molecular weight of 1097.42 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-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44516847
Molecular FormulaC62H84N10O8
Molecular Weight1097.42 g/mol
Exact Mass1096.65
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]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)N4CC[C@@H](c5ccccc5)C4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C62H84N10O8/c1-39(63-3)55(73)67-53(43-21-13-7-14-22-43)61(79)71-37-49(33-51(71)59(77)69-31-29-47(35-69)41-17-9-5-10-18-41)65-57(75)45-25-27-46(28-26-45)58(76)66-50-34-52(60(78)70-32-30-48(36-70)42-19-11-6-12-20-42)72(38-50)62(80)54(44-23-15-8-16-24-44)68-56(74)40(2)64-4/h5-6,9-12,17-20,25-28,39-40,43-44,47-54,63-64H,7-8,13-16,21-24,29-38H2,1-4H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t39-,40-,47+,48+,49-,50-,51-,52-,53-,54-/m0/s1
InChIKeyYHXLCJNJSQREBC-QKWICELUSA-N
XLogP4.46
TPSA221.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.42
LogP ≤ 54.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44516847) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]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)N4CC[C@@H](c5ccccc5)C4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C1)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-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is YHXLCJNJSQREBC-QKWICELUSA-N. The full InChI is InChI=1S/C62H84N10O8/c1-39(63-3)55(73)67-53(43-21-13-7-14-22-43)61(79)71-37-49(33-51(71)59(77)69-31-29-47(35-69)41-17-9-5-10-18-41)65-57(75)45-25-27-46(28-26-45)58(76)66-50-34-52(60(78)70-32-30-48(36-70)42-19-11-6-12-20-42)72(38-50)62(80)54(44-23-15-8-16-24-44)68-56(74)40(2)64-4/h5-6,9-12,17-20,25-28,39-40,43-44,47-54,63-64H,7-8,13-16,21-24,29-38H2,1-4H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t39-,40-,47+,48+,49-,50-,51-,52-,53-,54-/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-[(3S)-3-phenylpyrrolidine-1-carbonyl]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-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1097.42 g/mol, XLogP of 4.46, 18 rotatable bonds, 6 hydrogen bond donors, and 10 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-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44516847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).