N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide

C64H88N10O8 — CID 122192550

IUPACN,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H88N10O8/c1-45(65-3)59(77)69-51(63(81)73-43-25-37-53(73)61(79)71-57(47-27-11-7-12-28-47)48-29-13-8-14-30-48)35-21-23-41-67-55(75)39-19-5-6-20-40-56(76)68-42-24-22-36-52(70-60(78)46(2)66-4)64(82)74-44-26-38-54(74)62(80)72-58(49-31-15-9-16-32-49)50-33-17-10-18-34-50/h7-18,27-34,45-46,51-54,57-58,65-66H,5-6,19-26,35-44H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t45-,46-,51-,52-,53-,54-/m0/s1
InChIKeyRXSHWDHVJXPURS-RMEHZBSKSA-N
MW1125.47 g/mol
LogP5.88
Rot. Bonds33

About N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide

N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide (PubChem CID 122192550) has the molecular formula C64H88N10O8 and a molecular weight of 1125.47 g/mol. Its IUPAC name is N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide
PubChem CID122192550
Molecular FormulaC64H88N10O8
Molecular Weight1125.47 g/mol
Exact Mass1124.68
IUPAC NameN,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H88N10O8/c1-45(65-3)59(77)69-51(63(81)73-43-25-37-53(73)61(79)71-57(47-27-11-7-12-28-47)48-29-13-8-14-30-48)35-21-23-41-67-55(75)39-19-5-6-20-40-56(76)68-42-24-22-36-52(70-60(78)46(2)66-4)64(82)74-44-26-38-54(74)62(80)72-58(49-31-15-9-16-32-49)50-33-17-10-18-34-50/h7-18,27-34,45-46,51-54,57-58,65-66H,5-6,19-26,35-44H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t45-,46-,51-,52-,53-,54-/m0/s1
InChIKeyRXSHWDHVJXPURS-RMEHZBSKSA-N
XLogP5.88
TPSA239.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.47
LogP ≤ 55.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide?
The IUPAC name of N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide (CID 122192550) is N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide.
What is the SMILES notation for N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide?
The canonical SMILES for N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide is CN[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide?
The InChIKey is RXSHWDHVJXPURS-RMEHZBSKSA-N. The full InChI is InChI=1S/C64H88N10O8/c1-45(65-3)59(77)69-51(63(81)73-43-25-37-53(73)61(79)71-57(47-27-11-7-12-28-47)48-29-13-8-14-30-48)35-21-23-41-67-55(75)39-19-5-6-20-40-56(76)68-42-24-22-36-52(70-60(78)46(2)66-4)64(82)74-44-26-38-54(74)62(80)72-58(49-31-15-9-16-32-49)50-33-17-10-18-34-50/h7-18,27-34,45-46,51-54,57-58,65-66H,5-6,19-26,35-44H2,1-4H3,(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t45-,46-,51-,52-,53-,54-/m0/s1.
What are the key properties of N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide?
N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide has a molecular weight of 1125.47 g/mol, XLogP of 5.88, 33 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]octanediamide is sourced from PubChem (CID 122192550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).