(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

C37H62N12O13S — CID 10312856

About (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 10312856) has the molecular formula C37H62N12O13S and a molecular weight of 915.04 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• PubChem CID: 10312856
• Molecular Formula: C37H62N12O13S
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.43
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C37H62N12O13S/c1-16(2)9-23(45-30(54)21(38)13-50)32(56)46-24(10-20-11-40-15-42-20)33(57)49-28(17(3)4)35(59)41-12-27(53)48-29(19(6)51)36(60)44-22(7-8-26(39)52)31(55)47-25(14-63)34(58)43-18(5)37(61)62/h11,15-19,21-25,28-29,50-51,63H,7-10,12-14,38H2,1-6H3,(H2,39,52)(H,40,42)(H,41,59)(H,43,58)(H,44,60)(H,45,54)(H,46,56)(H,47,55)(H,48,53)(H,49,57)(H,61,62)/t18-,19+,21-,22-,23-,24-,25-,28-,29-/m0/s1
• InChIKey: VDJKWOGIZZHHIP-KVPQPOSESA-N
• XLogP: -5.84
• TPSA: 408.35 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.04
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	15
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 (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid (CID 10312856) is (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

The InChIKey is VDJKWOGIZZHHIP-KVPQPOSESA-N. The full InChI is InChI=1S/C37H62N12O13S/c1-16(2)9-23(45-30(54)21(38)13-50)32(56)46-24(10-20-11-40-15-42-20)33(57)49-28(17(3)4)35(59)41-12-27(53)48-29(19(6)51)36(60)44-22(7-8-26(39)52)31(55)47-25(14-63)34(58)43-18(5)37(61)62/h11,15-19,21-25,28-29,50-51,63H,7-10,12-14,38H2,1-6H3,(H2,39,52)(H,40,42)(H,41,59)(H,43,58)(H,44,60)(H,45,54)(H,46,56)(H,47,55)(H,48,53)(H,49,57)(H,61,62)/t18-,19+,21-,22-,23-,24-,25-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 915.04 g/mol, XLogP of -5.84, 28 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).