(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C22H36N6O11 — CID 175728037

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIInChI=1S/C22H36N6O11/c1-10(24-18(34)12(5-6-16(32)33)25-15(31)8-23)21(37)28-7-3-4-14(28)19(35)27-17(11(2)30)20(36)26-13(9-29)22(38)39/h10-14,17,29-30H,3-9,23H2,1-2H3,(H,24,34)(H,25,31)(H,26,36)(H,27,35)(H,32,33)(H,38,39)/t10-,11+,12-,13-,14-,17-/m0/s1
InChIKeyCSRDHEVCBRIHAO-GQIYNRNISA-N
MW560.56 g/mol
LogP-4.78
Rot. Bonds15

About (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175728037) has the molecular formula C22H36N6O11 and a molecular weight of 560.56 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175728037
Molecular FormulaC22H36N6O11
Molecular Weight560.56 g/mol
Exact Mass560.24
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIInChI=1S/C22H36N6O11/c1-10(24-18(34)12(5-6-16(32)33)25-15(31)8-23)21(37)28-7-3-4-14(28)19(35)27-17(11(2)30)20(36)26-13(9-29)22(38)39/h10-14,17,29-30H,3-9,23H2,1-2H3,(H,24,34)(H,25,31)(H,26,36)(H,27,35)(H,32,33)(H,38,39)/t10-,11+,12-,13-,14-,17-/m0/s1
InChIKeyCSRDHEVCBRIHAO-GQIYNRNISA-N
XLogP-4.78
TPSA277.79 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 5-4.78
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 71376608
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 45484472
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262749
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18751019
4-[(2-aminoacetyl)amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487011
(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 15986199
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 126672973
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175791270
(3S)-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 175728071
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11193937

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175728037) is (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CSRDHEVCBRIHAO-GQIYNRNISA-N. The full InChI is InChI=1S/C22H36N6O11/c1-10(24-18(34)12(5-6-16(32)33)25-15(31)8-23)21(37)28-7-3-4-14(28)19(35)27-17(11(2)30)20(36)26-13(9-29)22(38)39/h10-14,17,29-30H,3-9,23H2,1-2H3,(H,24,34)(H,25,31)(H,26,36)(H,27,35)(H,32,33)(H,38,39)/t10-,11+,12-,13-,14-,17-/m0/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 560.56 g/mol, XLogP of -4.78, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175728037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).