(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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C42H69N13O13S2 — CID 102425057

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-sulfanylpropanoyl]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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 102425057) has the molecular formula C42H69N13O13S2 and a molecular weight of 1028.23 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-sulfanylpropanoyl]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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 102425057
• Molecular Formula: C42H69N13O13S2
• Molecular Weight: 1028.23 g/mol
• Exact Mass: 1027.46
• 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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)NCSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C42H69N13O13S2/c1-20(2)13-29(41(67)68)52-38(64)30(16-56)53-39(65)31(17-69)54-40(66)33(21(3)4)55-37(63)28(15-32(44)59)51-35(61)26(7-6-12-47-42(45)46)49-36(62)27(14-23-8-10-24(58)11-9-23)50-34(60)25(43)18-70-19-48-22(5)57/h8-11,20-21,25-31,33,56,58,69H,6-7,12-19,43H2,1-5H3,(H2,44,59)(H,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,66)(H,55,63)(H,67,68)(H4,45,46,47)/t25-,26-,27-,28-,29-,30-,31-,33-/m0/s1
• InChIKey: FWVPMRXVIWHJJU-WKPWAUNTSA-N
• XLogP: -4.88
• TPSA: 444.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.23
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	16
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'}, {'alert_name': 'thiol_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-sulfanylpropanoyl]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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 102425057) 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-sulfanylpropanoyl]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-sulfanylpropanoyl]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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(=O)NCSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C.

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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is FWVPMRXVIWHJJU-WKPWAUNTSA-N. The full InChI is InChI=1S/C42H69N13O13S2/c1-20(2)13-29(41(67)68)52-38(64)30(16-56)53-39(65)31(17-69)54-40(66)33(21(3)4)55-37(63)28(15-32(44)59)51-35(61)26(7-6-12-47-42(45)46)49-36(62)27(14-23-8-10-24(58)11-9-23)50-34(60)25(43)18-70-19-48-22(5)57/h8-11,20-21,25-31,33,56,58,69H,6-7,12-19,43H2,1-5H3,(H2,44,59)(H,48,57)(H,49,62)(H,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,66)(H,55,63)(H,67,68)(H4,45,46,47)/t25-,26-,27-,28-,29-,30-,31-,33-/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-sulfanylpropanoyl]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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1028.23 g/mol, XLogP of -4.88, 32 rotatable bonds, 16 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-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 102425057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).