(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

C24H41N7O12 — CID 53250222

IUPAC(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C24H41N7O12/c1-5-10(2)18(25)23(41)27-8-16(35)30-14(9-32)22(40)28-11(3)20(38)26-7-15(34)29-13(6-17(36)37)21(39)31-19(12(4)33)24(42)43/h10-14,18-19,32-33H,5-9,25H2,1-4H3,(H,26,38)(H,27,41)(H,28,40)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,42,43)/t10-,11-,12+,13-,14-,18-,19-/m0/s1
InChIKeyZWJLODUNORNGIM-VBGOUFPHSA-N
MW619.63 g/mol
LogP-5.52
Rot. Bonds19

About (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 53250222) has the molecular formula C24H41N7O12 and a molecular weight of 619.63 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
PubChem CID53250222
Molecular FormulaC24H41N7O12
Molecular Weight619.63 g/mol
Exact Mass619.28
IUPAC Name(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C24H41N7O12/c1-5-10(2)18(25)23(41)27-8-16(35)30-14(9-32)22(40)28-11(3)20(38)26-7-15(34)29-13(6-17(36)37)21(39)31-19(12(4)33)24(42)43/h10-14,18-19,32-33H,5-9,25H2,1-4H3,(H,26,38)(H,27,41)(H,28,40)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,42,43)/t10-,11-,12+,13-,14-,18-,19-/m0/s1
InChIKeyZWJLODUNORNGIM-VBGOUFPHSA-N
XLogP-5.52
TPSA315.68 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 5-5.52
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18501818
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoic acid
CID 175702732
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18294343
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18294510
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18294601
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18502122
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18235666
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502102
3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18501942

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 53250222) is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is ZWJLODUNORNGIM-VBGOUFPHSA-N. The full InChI is InChI=1S/C24H41N7O12/c1-5-10(2)18(25)23(41)27-8-16(35)30-14(9-32)22(40)28-11(3)20(38)26-7-15(34)29-13(6-17(36)37)21(39)31-19(12(4)33)24(42)43/h10-14,18-19,32-33H,5-9,25H2,1-4H3,(H,26,38)(H,27,41)(H,28,40)(H,29,34)(H,30,35)(H,31,39)(H,36,37)(H,42,43)/t10-,11-,12+,13-,14-,18-,19-/m0/s1.
What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 619.63 g/mol, XLogP of -5.52, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53250222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).