(1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

C52H69N11O12S — CID 72711780

About (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate

(1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 72711780) has the molecular formula C52H69N11O12S and a molecular weight of 1072.26 g/mol. Its IUPAC name is (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 72711780
• Molecular Formula: C52H69N11O12S
• Molecular Weight: 1072.26 g/mol
• Exact Mass: 1071.48
• IUPAC Name: (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(CS)C(N)=O
• InChI: InChI=1S/C52H69N11O12S/c1-28(2)20-38(48(70)62-41(23-32-12-16-35(65)17-13-32)52(74)75-42(26-76)45(55)67)59-49(71)39(22-30-8-6-5-7-9-30)61-51(73)44(29(3)4)63-50(72)40(24-33-25-56-27-57-33)60-47(69)37(18-19-43(54)66)58-46(68)36(53)21-31-10-14-34(64)15-11-31/h5-17,25,27-29,36-42,44,64-65,76H,18-24,26,53H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,57)(H,58,68)(H,59,71)(H,60,69)(H,61,73)(H,62,70)(H,63,72)/t36-,37-,38-,39-,40-,41-,42?,44-/m0/s1
• InChIKey: SCCCZEGHDDIMBE-MRUVOPKGSA-N
• XLogP: -0.38
• TPSA: 382.24 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.26
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 72711780) is (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(CS)C(N)=O.

What is the InChIKey of (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is SCCCZEGHDDIMBE-MRUVOPKGSA-N. The full InChI is InChI=1S/C52H69N11O12S/c1-28(2)20-38(48(70)62-41(23-32-12-16-35(65)17-13-32)52(74)75-42(26-76)45(55)67)59-49(71)39(22-30-8-6-5-7-9-30)61-51(73)44(29(3)4)63-50(72)40(24-33-25-56-27-57-33)60-47(69)37(18-19-43(54)66)58-46(68)36(53)21-31-10-14-34(64)15-11-31/h5-17,25,27-29,36-42,44,64-65,76H,18-24,26,53H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,57)(H,58,68)(H,59,71)(H,60,69)(H,61,73)(H,62,70)(H,63,72)/t36-,37-,38-,39-,40-,41-,42?,44-/m0/s1.

What are the key properties of (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

(1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1072.26 g/mol, XLogP of -0.38, 30 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1-amino-1-oxo-3-sulfanylpropan-2-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 72711780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).