(2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide

C76H111N11O9 — CID 122192555

IUPAC(2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C76H111N11O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-30-49-68(90)85(54-66(88)79-50-33-31-45-62(81-71(91)56(2)77-4)75(95)86-52-35-47-64(86)73(93)83-69(58-37-22-18-23-38-58)59-39-24-19-25-40-59)55-67(89)80-51-34-32-46-63(82-72(92)57(3)78-5)76(96)87-53-36-48-65(87)74(94)84-70(60-41-26-20-27-42-60)61-43-28-21-29-44-61/h18-29,37-44,56-57,62-65,69-70,77-78H,6-17,30-36,45-55H2,1-5H3,(H,79,88)(H,80,89)(H,81,91)(H,82,92)(H,83,93)(H,84,94)/t56-,57-,62-,63-,64-,65-/m0/s1
InChIKeyFJCYRVVRKRHVOT-YXJDCFCPSA-N
MW1322.79 g/mol
LogP8.85
Rot. Bonds44

About (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 122192555) has the molecular formula C76H111N11O9 and a molecular weight of 1322.79 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID122192555
Molecular FormulaC76H111N11O9
Molecular Weight1322.79 g/mol
Exact Mass1321.86
IUPAC Name(2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C76H111N11O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-30-49-68(90)85(54-66(88)79-50-33-31-45-62(81-71(91)56(2)77-4)75(95)86-52-35-47-64(86)73(93)83-69(58-37-22-18-23-38-58)59-39-24-19-25-40-59)55-67(89)80-51-34-32-46-63(82-72(92)57(3)78-5)76(96)87-53-36-48-65(87)74(94)84-70(60-41-26-20-27-42-60)61-43-28-21-29-44-61/h18-29,37-44,56-57,62-65,69-70,77-78H,6-17,30-36,45-55H2,1-5H3,(H,79,88)(H,80,89)(H,81,91)(H,82,92)(H,83,93)(H,84,94)/t56-,57-,62-,63-,64-,65-/m0/s1
InChIKeyFJCYRVVRKRHVOT-YXJDCFCPSA-N
XLogP8.85
TPSA259.59 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001322.79
LogP ≤ 58.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide (CID 122192555) is (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCC(=O)N(CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FJCYRVVRKRHVOT-YXJDCFCPSA-N. The full InChI is InChI=1S/C76H111N11O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-30-49-68(90)85(54-66(88)79-50-33-31-45-62(81-71(91)56(2)77-4)75(95)86-52-35-47-64(86)73(93)83-69(58-37-22-18-23-38-58)59-39-24-19-25-40-59)55-67(89)80-51-34-32-46-63(82-72(92)57(3)78-5)76(96)87-53-36-48-65(87)74(94)84-70(60-41-26-20-27-42-60)61-43-28-21-29-44-61/h18-29,37-44,56-57,62-65,69-70,77-78H,6-17,30-36,45-55H2,1-5H3,(H,79,88)(H,80,89)(H,81,91)(H,82,92)(H,83,93)(H,84,94)/t56-,57-,62-,63-,64-,65-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1322.79 g/mol, XLogP of 8.85, 44 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2S)-6-[[2-[[2-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-hexadecanoylamino]acetyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122192555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).