(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C43H71N13O13S2 — CID 102425058

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 102425058) has the molecular formula C43H71N13O13S2 and a molecular weight of 1042.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 102425058
• Molecular Formula: C43H71N13O13S2
• Molecular Weight: 1042.25 g/mol
• Exact Mass: 1041.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSCNC(C)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C43H71N13O13S2/c1-21(2)14-30(42(68)69)53-39(65)31(17-57)54-40(66)32(19-70-6)55-41(67)34(22(3)4)56-38(64)29(16-33(45)60)52-36(62)27(8-7-13-48-43(46)47)50-37(63)28(15-24-9-11-25(59)12-10-24)51-35(61)26(44)18-71-20-49-23(5)58/h9-12,21-22,26-32,34,57,59H,7-8,13-20,44H2,1-6H3,(H2,45,60)(H,49,58)(H,50,63)(H,51,61)(H,52,62)(H,53,65)(H,54,66)(H,55,67)(H,56,64)(H,68,69)(H4,46,47,48)/t26-,27-,28-,29-,30-,31-,32-,34-/m0/s1
• InChIKey: GTDKHVKKAGQESQ-NOJSRKIXSA-N
• XLogP: -4.45
• TPSA: 444.07 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.25
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 102425058) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSCNC(C)=O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is GTDKHVKKAGQESQ-NOJSRKIXSA-N. The full InChI is InChI=1S/C43H71N13O13S2/c1-21(2)14-30(42(68)69)53-39(65)31(17-57)54-40(66)32(19-70-6)55-41(67)34(22(3)4)56-38(64)29(16-33(45)60)52-36(62)27(8-7-13-48-43(46)47)50-37(63)28(15-24-9-11-25(59)12-10-24)51-35(61)26(44)18-71-20-49-23(5)58/h9-12,21-22,26-32,34,57,59H,7-8,13-20,44H2,1-6H3,(H2,45,60)(H,49,58)(H,50,63)(H,51,61)(H,52,62)(H,53,65)(H,54,66)(H,55,67)(H,56,64)(H,68,69)(H4,46,47,48)/t26-,27-,28-,29-,30-,31-,32-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1042.25 g/mol, XLogP of -4.45, 33 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 102425058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).