(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C48H91N17O13S — CID 75358217

About (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 75358217) has the molecular formula C48H91N17O13S and a molecular weight of 1146.43 g/mol. Its IUPAC name is (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 75358217
• Molecular Formula: C48H91N17O13S
• Molecular Weight: 1146.43 g/mol
• Exact Mass: 1145.67
• IUPAC Name: (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C48H91N17O13S/c1-26(2)37(46(76)58-28(4)38(68)59-30(14-7-10-21-50)42(72)64-35(25-66)45(75)57-27(3)39(69)63-34(47(77)78)17-18-36(53)67)65-44(74)31(15-8-11-22-51)61-43(73)33(19-24-79-5)62-41(71)32(16-12-23-56-48(54)55)60-40(70)29(52)13-6-9-20-49/h26-35,37,66H,6-25,49-52H2,1-5H3,(H2,53,67)(H,57,75)(H,58,76)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,69)(H,64,72)(H,65,74)(H,77,78)(H4,54,55,56)/t27-,28+,29+,30+,31-,32-,33-,34-,35-,37-/m1/s1
• InChIKey: PUDVEKDEUNWDBZ-YNDUJPFWSA-N
• XLogP: -6.09
• TPSA: 531.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.43
LogP ≤ 5	-6.09
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 75358217) is (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CSCC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)C.

What is the InChIKey of (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PUDVEKDEUNWDBZ-YNDUJPFWSA-N. The full InChI is InChI=1S/C48H91N17O13S/c1-26(2)37(46(76)58-28(4)38(68)59-30(14-7-10-21-50)42(72)64-35(25-66)45(75)57-27(3)39(69)63-34(47(77)78)17-18-36(53)67)65-44(74)31(15-8-11-22-51)61-43(73)33(19-24-79-5)62-41(71)32(16-12-23-56-48(54)55)60-40(70)29(52)13-6-9-20-49/h26-35,37,66H,6-25,49-52H2,1-5H3,(H2,53,67)(H,57,75)(H,58,76)(H,59,68)(H,60,70)(H,61,73)(H,62,71)(H,63,69)(H,64,72)(H,65,74)(H,77,78)(H4,54,55,56)/t27-,28+,29+,30+,31-,32-,33-,34-,35-,37-/m1/s1.

What are the key properties of (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1146.43 g/mol, XLogP of -6.09, 43 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 75358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).