(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C47H82N14O12S — CID 25155150

About (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 25155150) has the molecular formula C47H82N14O12S and a molecular weight of 1067.33 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 25155150
• Molecular Formula: C47H82N14O12S
• Molecular Weight: 1067.33 g/mol
• Exact Mass: 1066.60
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C47H82N14O12S/c1-9-25(5)37(45(70)55-29(14-15-35(50)62)40(65)56-31(47(72)73)13-11-12-17-48)61-44(69)33(20-28-22-52-23-53-28)58-42(67)32(19-24(3)4)57-43(68)34(21-36(51)63)59-46(71)38(26(6)10-2)60-41(66)30(16-18-74-8)54-39(64)27(7)49/h22-27,29-34,37-38H,9-21,48-49H2,1-8H3,(H2,50,62)(H2,51,63)(H,52,53)(H,54,64)(H,55,70)(H,56,65)(H,57,68)(H,58,67)(H,59,71)(H,60,66)(H,61,69)(H,72,73)/t25-,26-,27-,29-,30-,31-,32-,33-,34-,37-,38-/m0/s1
• InChIKey: CNGSPUGZZZIZRO-HKGZTDRFSA-N
• XLogP: -2.58
• TPSA: 437.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.33
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 25155150) is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is CNGSPUGZZZIZRO-HKGZTDRFSA-N. The full InChI is InChI=1S/C47H82N14O12S/c1-9-25(5)37(45(70)55-29(14-15-35(50)62)40(65)56-31(47(72)73)13-11-12-17-48)61-44(69)33(20-28-22-52-23-53-28)58-42(67)32(19-24(3)4)57-43(68)34(21-36(51)63)59-46(71)38(26(6)10-2)60-41(66)30(16-18-74-8)54-39(64)27(7)49/h22-27,29-34,37-38H,9-21,48-49H2,1-8H3,(H2,50,62)(H2,51,63)(H,52,53)(H,54,64)(H,55,70)(H,56,65)(H,57,68)(H,58,67)(H,59,71)(H,60,66)(H,61,69)(H,72,73)/t25-,26-,27-,29-,30-,31-,32-,33-,34-,37-,38-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 1067.33 g/mol, XLogP of -2.58, 37 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 25155150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).