(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C27H45N7O5 — CID 71714017

IUPAC(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C27H45N7O5/c1-7-17(6)23(26(38)32-22(16(4)5)27(39)34-10-8-9-20(34)24(28)36)33-25(37)19(12-18-13-29-14-30-18)31-21(35)11-15(2)3/h13-17,19-20,22-23H,7-12H2,1-6H3,(H2,28,36)(H,29,30)(H,31,35)(H,32,38)(H,33,37)/t17-,19-,20-,22-,23-/m0/s1
InChIKeyOXYBUXPJWVHMGX-MKBYFEBXSA-N
MW547.70 g/mol
LogP0.63
Rot. Bonds14

About (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 71714017) has the molecular formula C27H45N7O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID71714017
Molecular FormulaC27H45N7O5
Molecular Weight547.70 g/mol
Exact Mass547.35
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C27H45N7O5/c1-7-17(6)23(26(38)32-22(16(4)5)27(39)34-10-8-9-20(34)24(28)36)33-25(37)19(12-18-13-29-14-30-18)31-21(35)11-15(2)3/h13-17,19-20,22-23H,7-12H2,1-6H3,(H2,28,36)(H,29,30)(H,31,35)(H,32,38)(H,33,37)/t17-,19-,20-,22-,23-/m0/s1
InChIKeyOXYBUXPJWVHMGX-MKBYFEBXSA-N
XLogP0.63
TPSA179.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22655464
(2S)-1-[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(3-methylbutanoylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]pentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71713493
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
CID 66553081
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18480151
2-[[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18498383
1-[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18496278
3-amino-4-[[1-[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254374
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748980
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18496817
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18742870
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496318
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 71352675

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 71714017) is (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OXYBUXPJWVHMGX-MKBYFEBXSA-N. The full InChI is InChI=1S/C27H45N7O5/c1-7-17(6)23(26(38)32-22(16(4)5)27(39)34-10-8-9-20(34)24(28)36)33-25(37)19(12-18-13-29-14-30-18)31-21(35)11-15(2)3/h13-17,19-20,22-23H,7-12H2,1-6H3,(H2,28,36)(H,29,30)(H,31,35)(H,32,38)(H,33,37)/t17-,19-,20-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 0.63, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71714017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).