(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid

C27H46N12O12S — CID 24884787

IUPAC(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C27H46N12O12S/c1-11(21(45)37-14(4-5-20(43)44)24(48)39-16(26(50)51)8-18(30)41)35-25(49)15(7-17(29)40)38-23(47)13(3-2-6-33-27(31)32)36-19(42)9-34-22(46)12(28)10-52/h11-16,52H,2-10,28H2,1H3,(H2,29,40)(H2,30,41)(H,34,46)(H,35,49)(H,36,42)(H,37,45)(H,38,47)(H,39,48)(H,43,44)(H,50,51)(H4,31,32,33)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyJJSWQJQIIHFDJQ-QNILMXGZSA-N
MW762.80 g/mol
LogP-7.44
Rot. Bonds25

About (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid (PubChem CID 24884787) has the molecular formula C27H46N12O12S and a molecular weight of 762.80 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
PubChem CID24884787
Molecular FormulaC27H46N12O12S
Molecular Weight762.80 g/mol
Exact Mass762.31
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C27H46N12O12S/c1-11(21(45)37-14(4-5-20(43)44)24(48)39-16(26(50)51)8-18(30)41)35-25(49)15(7-17(29)40)38-23(47)13(3-2-6-33-27(31)32)36-19(42)9-34-22(46)12(28)10-52/h11-16,52H,2-10,28H2,1H3,(H2,29,40)(H2,30,41)(H,34,46)(H,35,49)(H,36,42)(H,37,45)(H,38,47)(H,39,48)(H,43,44)(H,50,51)(H4,31,32,33)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyJJSWQJQIIHFDJQ-QNILMXGZSA-N
XLogP-7.44
TPSA425.80 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 5-7.44
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18257303
4-amino-2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18254508
(4S)-4-amino-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 10123089
(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 85469988
(4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 175711226
5-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18242649
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18257302
4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 22705326
4-amino-5-[[2-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265258
2-[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]pentanedioic acid
CID 18241314
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid
CID 22654954
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-(1-carboxyethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18256501

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid (CID 24884787) is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
The InChIKey is JJSWQJQIIHFDJQ-QNILMXGZSA-N. The full InChI is InChI=1S/C27H46N12O12S/c1-11(21(45)37-14(4-5-20(43)44)24(48)39-16(26(50)51)8-18(30)41)35-25(49)15(7-17(29)40)38-23(47)13(3-2-6-33-27(31)32)36-19(42)9-34-22(46)12(28)10-52/h11-16,52H,2-10,28H2,1H3,(H2,29,40)(H2,30,41)(H,34,46)(H,35,49)(H,36,42)(H,37,45)(H,38,47)(H,39,48)(H,43,44)(H,50,51)(H4,31,32,33)/t11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid has a molecular weight of 762.80 g/mol, XLogP of -7.44, 25 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).