(2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile

C18H17N5O3 — CID 2426481

IUPAC(2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C18H17N5O3/c1-10(20)13(7-19)16(24)9-23-17(25)15(22-18(23)26)6-11-8-21-14-5-3-2-4-12(11)14/h2-5,8,13,15,21H,1,6,9,20H2,(H,22,26)/t13-,15+/m0/s1
InChIKeyGEPIESUDSYJEGH-DZGCQCFKSA-N
MW351.37 g/mol
LogP0.81
Rot. Bonds6

About (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile

(2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile (PubChem CID 2426481) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile.

Molecular Properties

Compound Name(2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile
PubChem CID2426481
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C18H17N5O3/c1-10(20)13(7-19)16(24)9-23-17(25)15(22-18(23)26)6-11-8-21-14-5-3-2-4-12(11)14/h2-5,8,13,15,21H,1,6,9,20H2,(H,22,26)/t13-,15+/m0/s1
InChIKeyGEPIESUDSYJEGH-DZGCQCFKSA-N
XLogP0.81
TPSA132.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 47003741
4-[[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzamide
CID 24606105
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449
N,N-di(butan-2-yl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 47009783
N-[(2R)-butan-2-yl]-N-[(2S)-butan-2-yl]-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556366
N-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 97081319
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 7640114
(5R)-5-(1H-indol-3-ylmethyl)-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 2114779
2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 2470027
N-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 52506914
N-cycloheptyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556304
2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 51564726

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile?
The IUPAC name of (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile (CID 2426481) is (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile.
What is the SMILES notation for (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile?
The canonical SMILES for (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile is C=C(N)[C@H](C#N)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile?
The InChIKey is GEPIESUDSYJEGH-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-10(20)13(7-19)16(24)9-23-17(25)15(22-18(23)26)6-11-8-21-14-5-3-2-4-12(11)14/h2-5,8,13,15,21H,1,6,9,20H2,(H,22,26)/t13-,15+/m0/s1.
What are the key properties of (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile?
(2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile has a molecular weight of 351.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]but-3-enenitrile is sourced from PubChem (CID 2426481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).