(2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate

C54H65N7O10 — CID 23004305

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate
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)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C54H65N7O10/c1-54(2,3)58-52(68)44-35-59(33-37-15-12-25-55-32-37)27-28-60(44)34-42(30-41(29-36-13-6-4-7-14-36)51(67)57-49-43-17-10-9-16-40(43)31-45(49)62)70-48(65)18-8-5-11-26-56-50(66)38-19-21-39(22-20-38)53(69)71-61-46(63)23-24-47(61)64/h4,6-7,9-10,12-17,19-22,25,32,41-42,44-45,49,62H,5,8,11,18,23-24,26-31,33-35H2,1-3H3,(H,56,66)(H,57,67)(H,58,68)/t41-,42-,44-,45+,49-/m0/s1
InChIKeyFHPYFUMVBOXSRF-SNUGHOFISA-N
MW972.15 g/mol
LogP4.63
Rot. Bonds21

About (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate (PubChem CID 23004305) has the molecular formula C54H65N7O10 and a molecular weight of 972.15 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate
PubChem CID23004305
Molecular FormulaC54H65N7O10
Molecular Weight972.15 g/mol
Exact Mass971.48
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate
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)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C54H65N7O10/c1-54(2,3)58-52(68)44-35-59(33-37-15-12-25-55-32-37)27-28-60(44)34-42(30-41(29-36-13-6-4-7-14-36)51(67)57-49-43-17-10-9-16-40(43)31-45(49)62)70-48(65)18-8-5-11-26-56-50(66)38-19-21-39(22-20-38)53(69)71-61-46(63)23-24-47(61)64/h4,6-7,9-10,12-17,19-22,25,32,41-42,44-45,49,62H,5,8,11,18,23-24,26-31,33-35H2,1-3H3,(H,56,66)(H,57,67)(H,58,68)/t41-,42-,44-,45+,49-/m0/s1
InChIKeyFHPYFUMVBOXSRF-SNUGHOFISA-N
XLogP4.63
TPSA216.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.15
LogP ≤ 54.63
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 (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate (CID 23004305) is (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate 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)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate?
The InChIKey is FHPYFUMVBOXSRF-SNUGHOFISA-N. The full InChI is InChI=1S/C54H65N7O10/c1-54(2,3)58-52(68)44-35-59(33-37-15-12-25-55-32-37)27-28-60(44)34-42(30-41(29-36-13-6-4-7-14-36)51(67)57-49-43-17-10-9-16-40(43)31-45(49)62)70-48(65)18-8-5-11-26-56-50(66)38-19-21-39(22-20-38)53(69)71-61-46(63)23-24-47(61)64/h4,6-7,9-10,12-17,19-22,25,32,41-42,44-45,49,62H,5,8,11,18,23-24,26-31,33-35H2,1-3H3,(H,56,66)(H,57,67)(H,58,68)/t41-,42-,44-,45+,49-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate has a molecular weight of 972.15 g/mol, XLogP of 4.63, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[6-[(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]oxy-6-oxohexyl]carbamoyl]benzoate is sourced from PubChem (CID 23004305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).