(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C22H30N8O5 — CID 71555665

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H30N8O5/c31-19(15-3-1-5-25-15)28-16(7-13-9-23-11-26-13)21(33)30-6-2-4-18(30)20(32)29-17(22(34)35)8-14-10-24-12-27-14/h9-12,15-18,25H,1-8H2,(H,23,26)(H,24,27)(H,28,31)(H,29,32)(H,34,35)/t15-,16-,17-,18-/m0/s1
InChIKeyUYXLPWRRKWZZNY-XSLAGTTESA-N
MW486.53 g/mol
LogP-1.28
Rot. Bonds10

About (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 71555665) has the molecular formula C22H30N8O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID71555665
Molecular FormulaC22H30N8O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H30N8O5/c31-19(15-3-1-5-25-15)28-16(7-13-9-23-11-26-13)21(33)30-6-2-4-18(30)20(32)29-17(22(34)35)8-14-10-24-12-27-14/h9-12,15-18,25H,1-8H2,(H,23,26)(H,24,27)(H,28,31)(H,29,32)(H,34,35)/t15-,16-,17-,18-/m0/s1
InChIKeyUYXLPWRRKWZZNY-XSLAGTTESA-N
XLogP-1.28
TPSA185.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71554702
5-(diaminomethylideneamino)-2-[[1-[2-[[1-[1-[5-(diaminomethylideneamino)-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 19372595
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 102094819
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
4-amino-5-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18265915
3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoic acid
CID 18223502
2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238418
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18490413
2-[[1-[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18236050
3-amino-4-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249992
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248388
4-amino-2-[[1-[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18488167

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 71555665) is (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is UYXLPWRRKWZZNY-XSLAGTTESA-N. The full InChI is InChI=1S/C22H30N8O5/c31-19(15-3-1-5-25-15)28-16(7-13-9-23-11-26-13)21(33)30-6-2-4-18(30)20(32)29-17(22(34)35)8-14-10-24-12-27-14/h9-12,15-18,25H,1-8H2,(H,23,26)(H,24,27)(H,28,31)(H,29,32)(H,34,35)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 486.53 g/mol, XLogP of -1.28, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71555665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).