[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate

C51H67N7O10 — CID 22726670

IUPAC[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC(=O)CCCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C51H67N7O10/c1-51(2,3)55-50(66)41-34-56(32-36-16-13-24-52-31-36)26-27-57(41)33-39(29-38(28-35-14-6-4-7-15-35)49(65)54-48-40-18-10-9-17-37(40)30-42(48)59)67-46(63)20-8-5-11-25-53-43(60)19-12-21-47(64)68-58-44(61)22-23-45(58)62/h4,6-7,9-10,13-18,24,31,38-39,41-42,48,59H,5,8,11-12,19-23,25-30,32-34H2,1-3H3,(H,53,60)(H,54,65)(H,55,66)/t38-,39-,41-,42+,48-/m0/s1
InChIKeyPUKKZOVKOGRXTM-LFSRFOOPSA-N
MW938.14 g/mol
LogP3.87
Rot. Bonds23

About [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate

[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate (PubChem CID 22726670) has the molecular formula C51H67N7O10 and a molecular weight of 938.14 g/mol. Its IUPAC name is [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate.

Molecular Properties

Compound Name[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate
PubChem CID22726670
Molecular FormulaC51H67N7O10
Molecular Weight938.14 g/mol
Exact Mass937.49
IUPAC Name[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC(=O)CCCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C51H67N7O10/c1-51(2,3)55-50(66)41-34-56(32-36-16-13-24-52-31-36)26-27-57(41)33-39(29-38(28-35-14-6-4-7-15-35)49(65)54-48-40-18-10-9-17-37(40)30-42(48)59)67-46(63)20-8-5-11-25-53-43(60)19-12-21-47(64)68-58-44(61)22-23-45(58)62/h4,6-7,9-10,13-18,24,31,38-39,41-42,48,59H,5,8,11-12,19-23,25-30,32-34H2,1-3H3,(H,53,60)(H,54,65)(H,55,66)/t38-,39-,41-,42+,48-/m0/s1
InChIKeyPUKKZOVKOGRXTM-LFSRFOOPSA-N
XLogP3.87
TPSA216.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.14
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate?
The IUPAC name of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate (CID 22726670) is [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate.
What is the SMILES notation for [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate?
The canonical SMILES for [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@H](C[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC(=O)CCCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate?
The InChIKey is PUKKZOVKOGRXTM-LFSRFOOPSA-N. The full InChI is InChI=1S/C51H67N7O10/c1-51(2,3)55-50(66)41-34-56(32-36-16-13-24-52-31-36)26-27-57(41)33-39(29-38(28-35-14-6-4-7-15-35)49(65)54-48-40-18-10-9-17-37(40)30-42(48)59)67-46(63)20-8-5-11-25-53-43(60)19-12-21-47(64)68-58-44(61)22-23-45(58)62/h4,6-7,9-10,13-18,24,31,38-39,41-42,48,59H,5,8,11-12,19-23,25-30,32-34H2,1-3H3,(H,53,60)(H,54,65)(H,55,66)/t38-,39-,41-,42+,48-/m0/s1.
What are the key properties of [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate?
[(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate has a molecular weight of 938.14 g/mol, XLogP of 3.87, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentan-2-yl] 6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]hexanoate is sourced from PubChem (CID 22726670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).