(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

C29H46N8O9 — CID 175731218

IUPAC(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIInChI=1S/C29H46N8O9/c1-4-15(2)22(34-25(41)19(13-38)33-24(40)18(30)11-17-12-31-14-32-17)27(43)36-9-5-7-20(36)26(42)35-23(16(3)39)28(44)37-10-6-8-21(37)29(45)46/h12,14-16,18-23,38-39H,4-11,13,30H2,1-3H3,(H,31,32)(H,33,40)(H,34,41)(H,35,42)(H,45,46)/t15-,16+,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyGPUADYFDFXWNFH-QKVQPZBLSA-N
MW650.73 g/mol
LogP-2.78
Rot. Bonds15

About (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175731218) has the molecular formula C29H46N8O9 and a molecular weight of 650.73 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175731218
Molecular FormulaC29H46N8O9
Molecular Weight650.73 g/mol
Exact Mass650.34
IUPAC Name(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O
InChIInChI=1S/C29H46N8O9/c1-4-15(2)22(34-25(41)19(13-38)33-24(40)18(30)11-17-12-31-14-32-17)27(43)36-9-5-7-20(36)26(42)35-23(16(3)39)28(44)37-10-6-8-21(37)29(45)46/h12,14-16,18-23,38-39H,4-11,13,30H2,1-3H3,(H,31,32)(H,33,40)(H,34,41)(H,35,42)(H,45,46)/t15-,16+,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyGPUADYFDFXWNFH-QKVQPZBLSA-N
XLogP-2.78
TPSA260.38 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 5-2.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 175731237
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18496817
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18497612
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18499999
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22655464
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18496318
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18480151
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18500139
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
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748980
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 18499290
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 57149555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (CID 175731218) is (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GPUADYFDFXWNFH-QKVQPZBLSA-N. The full InChI is InChI=1S/C29H46N8O9/c1-4-15(2)22(34-25(41)19(13-38)33-24(40)18(30)11-17-12-31-14-32-17)27(43)36-9-5-7-20(36)26(42)35-23(16(3)39)28(44)37-10-6-8-21(37)29(45)46/h12,14-16,18-23,38-39H,4-11,13,30H2,1-3H3,(H,31,32)(H,33,40)(H,34,41)(H,35,42)(H,45,46)/t15-,16+,18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 650.73 g/mol, XLogP of -2.78, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175731218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).