(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C30H52N8O13 — CID 16665430

About (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 16665430) has the molecular formula C30H52N8O13 and a molecular weight of 732.79 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 16665430
• Molecular Formula: C30H52N8O13
• Molecular Weight: 732.79 g/mol
• Exact Mass: 732.37
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C30H52N8O13/c1-6-14(4)23(29(49)37-20(12-40)30(50)51)38-27(47)17(9-13(2)3)34-26(46)18(10-22(42)43)35-28(48)19(11-39)36-24(44)15(5)33-25(45)16(31)7-8-21(32)41/h13-20,23,39-40H,6-12,31H2,1-5H3,(H2,32,41)(H,33,45)(H,34,46)(H,35,48)(H,36,44)(H,37,49)(H,38,47)(H,42,43)(H,50,51)/t14-,15-,16-,17-,18-,19-,20-,23-/m0/s1
• InChIKey: FNPDRTDZNWSOJD-QGMUFNMCSA-N
• XLogP: -4.86
• TPSA: 358.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.79
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 16665430) is (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is FNPDRTDZNWSOJD-QGMUFNMCSA-N. The full InChI is InChI=1S/C30H52N8O13/c1-6-14(4)23(29(49)37-20(12-40)30(50)51)38-27(47)17(9-13(2)3)34-26(46)18(10-22(42)43)35-28(48)19(11-39)36-24(44)15(5)33-25(45)16(31)7-8-21(32)41/h13-20,23,39-40H,6-12,31H2,1-5H3,(H2,32,41)(H,33,45)(H,34,46)(H,35,48)(H,36,44)(H,37,49)(H,38,47)(H,42,43)(H,50,51)/t14-,15-,16-,17-,18-,19-,20-,23-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 732.79 g/mol, XLogP of -4.86, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 16665430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).