(2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid

C25H29N5O5 — CID 134495042

IUPAC(2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cnc(N[C@H]2CCN(C(=O)c3ccc([C@@]4(C(C)C)NC(=O)NC4=O)cc3)[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C25H29N5O5/c1-13(2)25(23(34)28-24(35)29-25)17-7-5-16(6-8-17)21(31)30-10-9-18(19(30)22(32)33)27-20-15(4)11-14(3)12-26-20/h5-8,11-13,18-19H,9-10H2,1-4H3,(H,26,27)(H,32,33)(H2,28,29,34,35)/t18-,19-,25+/m0/s1
InChIKeyKLMOQELTVFADOP-XHNVNVPESA-N
MW479.54 g/mol
LogP2.17
Rot. Bonds6

About (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 134495042) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID134495042
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name(2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cnc(N[C@H]2CCN(C(=O)c3ccc([C@@]4(C(C)C)NC(=O)NC4=O)cc3)[C@@H]2C(=O)O)c(C)c1
InChIInChI=1S/C25H29N5O5/c1-13(2)25(23(34)28-24(35)29-25)17-7-5-16(6-8-17)21(31)30-10-9-18(19(30)22(32)33)27-20-15(4)11-14(3)12-26-20/h5-8,11-13,18-19H,9-10H2,1-4H3,(H,26,27)(H,32,33)(H2,28,29,34,35)/t18-,19-,25+/m0/s1
InChIKeyKLMOQELTVFADOP-XHNVNVPESA-N
XLogP2.17
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

5-[4-[4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134494382
(5R)-5-[4-[4-(5,7-dimethylindazol-1-yl)piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134494344
(5R)-5-[4-[4-(5-methylpyrrolo[2,3-b]pyridin-1-yl)piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134494410
(5R)-5-[4-[(3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 134495091
(5R)-5-[4-[4-(5-methylpyridine-2-carbonyl)piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134494258
(5R)-5-[4-[4-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134495001
5-[4-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134495188
5-[4-[3-[(3,5-dimethyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-5-ethylimidazolidine-2,4-dione
CID 134494383
5-[4-[3-[(3,5-dimethyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-5-(fluoromethyl)imidazolidine-2,4-dione
CID 134494613
(5R)-5-[4-[4-(7-methyl-1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134495170
(5R)-5-[4-[4-(5,6-dimethyl-1-benzofuran-3-yl)piperidine-1-carbonyl]phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134494835
5-[4-(4-naphthalen-2-ylpiperazine-1-carbonyl)phenyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 134494502

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid (CID 134495042) is (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1cnc(N[C@H]2CCN(C(=O)c3ccc([C@@]4(C(C)C)NC(=O)NC4=O)cc3)[C@@H]2C(=O)O)c(C)c1.
What is the InChIKey of (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KLMOQELTVFADOP-XHNVNVPESA-N. The full InChI is InChI=1S/C25H29N5O5/c1-13(2)25(23(34)28-24(35)29-25)17-7-5-16(6-8-17)21(31)30-10-9-18(19(30)22(32)33)27-20-15(4)11-14(3)12-26-20/h5-8,11-13,18-19H,9-10H2,1-4H3,(H,26,27)(H,32,33)(H2,28,29,34,35)/t18-,19-,25+/m0/s1.
What are the key properties of (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(3,5-dimethyl-2-pyridinyl)amino]-1-[4-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-4-yl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134495042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).