(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

C33H55N9O13S — CID 10306208

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 10306208) has the molecular formula C33H55N9O13S and a molecular weight of 817.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10306208
• Molecular Formula: C33H55N9O13S
• Molecular Weight: 817.92 g/mol
• Exact Mass: 817.36
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C33H55N9O13S/c1-15(2)12-21(33(54)55)40-30(51)20(14-25(46)47)39-31(52)22-6-5-10-42(22)32(53)26(16(3)43)41-28(49)18(7-8-23(35)44)37-29(50)19(13-24(36)45)38-27(48)17(34)9-11-56-4/h15-22,26,43H,5-14,34H2,1-4H3,(H2,35,44)(H2,36,45)(H,37,50)(H,38,48)(H,39,52)(H,40,51)(H,41,49)(H,46,47)(H,54,55)/t16-,17+,18+,19+,20+,21+,22+,26+/m1/s1
• InChIKey: HAFMZZUILLIDLF-MHJVTTCDSA-N
• XLogP: -4.39
• TPSA: 372.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.92
LogP ≤ 5	-4.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (CID 10306208) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HAFMZZUILLIDLF-MHJVTTCDSA-N. The full InChI is InChI=1S/C33H55N9O13S/c1-15(2)12-21(33(54)55)40-30(51)20(14-25(46)47)39-31(52)22-6-5-10-42(22)32(53)26(16(3)43)41-28(49)18(7-8-23(35)44)37-29(50)19(13-24(36)45)38-27(48)17(34)9-11-56-4/h15-22,26,43H,5-14,34H2,1-4H3,(H2,35,44)(H2,36,45)(H,37,50)(H,38,48)(H,39,52)(H,40,51)(H,41,49)(H,46,47)(H,54,55)/t16-,17+,18+,19+,20+,21+,22+,26+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 817.92 g/mol, XLogP of -4.39, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10306208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).