calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride

C53H95CaN13O16S — CID 174319892

IUPACcalcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride
SMILESCC(C)C[C@H](NC(CCC(N)C(=O)OC(=O)[C@@H](N)CCCCN)N=C(N)N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H37N7O5.C11H12N2O2.C9H11NO2.C6H13NO2.C5H11NO2S.C4H9NO3.Ca.2H/c1-10(2)9-13(15(26)27)24-14(25-18(22)23)7-6-12(21)17(29)30-16(28)11(20)5-3-4-8-19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-2(6)3(5)4(7)8;;;/h10-14,24H,3-9,19-21H2,1-2H3,(H,26,27)(H4,22,23,25);1-4,6,9,13H,5,12H2,(H,14,15);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);;;/q;;;;;;+2;2*-1/t11-,12?,13-,14?;9-;8-;4-,5-;4-;2-,3+;;;/m000001.../s1
InChIKeyFIEZMEFLLUEUOW-IFRICGCYSA-N
MW1242.56 g/mol
LogP-0.71
Rot. Bonds30

About calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride

calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride (PubChem CID 174319892) has the molecular formula C53H95CaN13O16S and a molecular weight of 1242.56 g/mol. Its IUPAC name is calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride.

Molecular Properties

Compound Namecalcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride
PubChem CID174319892
Molecular FormulaC53H95CaN13O16S
Molecular Weight1242.56 g/mol
Exact Mass1241.64
IUPAC Namecalcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride
SMILESCC(C)C[C@H](NC(CCC(N)C(=O)OC(=O)[C@@H](N)CCCCN)N=C(N)N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C18H37N7O5.C11H12N2O2.C9H11NO2.C6H13NO2.C5H11NO2S.C4H9NO3.Ca.2H/c1-10(2)9-13(15(26)27)24-14(25-18(22)23)7-6-12(21)17(29)30-16(28)11(20)5-3-4-8-19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-2(6)3(5)4(7)8;;;/h10-14,24H,3-9,19-21H2,1-2H3,(H,26,27)(H4,22,23,25);1-4,6,9,13H,5,12H2,(H,14,15);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);;;/q;;;;;;+2;2*-1/t11-,12?,13-,14?;9-;8-;4-,5-;4-;2-,3+;;;/m000001.../s1
InChIKeyFIEZMEFLLUEUOW-IFRICGCYSA-N
XLogP-0.71
TPSA587.78 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.56
LogP ≤ 5-0.71
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;2-amino-4-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,6-diaminohexanoic acid
CID 174496394
2-aminoacetic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;2-amino-4-methylsulfanylbutanoic acid;2,5-diaminopentanoic acid;hydrochloride
CID 162229340
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18296017
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18295752
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18298426
(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 173311173
2-[[2-[[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18749745
2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-hydroxybutanoic acid);2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175582216
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19947437
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19947039
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18307799
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 88741498

Frequently Asked Questions

What is the IUPAC name of calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride?
The IUPAC name of calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride (CID 174319892) is calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride.
What is the SMILES notation for calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride?
The canonical SMILES for calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride is CC(C)C[C@H](NC(CCC(N)C(=O)OC(=O)[C@@H](N)CCCCN)N=C(N)N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride?
The InChIKey is FIEZMEFLLUEUOW-IFRICGCYSA-N. The full InChI is InChI=1S/C18H37N7O5.C11H12N2O2.C9H11NO2.C6H13NO2.C5H11NO2S.C4H9NO3.Ca.2H/c1-10(2)9-13(15(26)27)24-14(25-18(22)23)7-6-12(21)17(29)30-16(28)11(20)5-3-4-8-19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(11)12)6-7-4-2-1-3-5-7;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-2(6)3(5)4(7)8;;;/h10-14,24H,3-9,19-21H2,1-2H3,(H,26,27)(H4,22,23,25);1-4,6,9,13H,5,12H2,(H,14,15);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);;;/q;;;;;;+2;2*-1/t11-,12?,13-,14?;9-;8-;4-,5-;4-;2-,3+;;;/m000001.../s1.
What are the key properties of calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride?
calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride has a molecular weight of 1242.56 g/mol, XLogP of -0.71, 30 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S)-2-[[4-amino-5-[(2S)-2,6-diaminohexanoyl]oxy-1-(diaminomethylideneamino)-5-oxopentyl]amino]-4-methylpentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;hydride is sourced from PubChem (CID 174319892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).