(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C31H55N9O10 — CID 101047168

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 101047168) has the molecular formula C31H55N9O10 and a molecular weight of 713.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 101047168
• Molecular Formula: C31H55N9O10
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
• InChI: InChI=1S/C31H55N9O10/c1-7-16(6)25(40-28(46)18(8-10-21(33)41)36-26(44)17(32)13-23(35)43)30(48)37-19(9-11-22(34)42)27(45)39-24(15(4)5)29(47)38-20(31(49)50)12-14(2)3/h14-20,24-25H,7-13,32H2,1-6H3,(H2,33,41)(H2,34,42)(H2,35,43)(H,36,44)(H,37,48)(H,38,47)(H,39,45)(H,40,46)(H,49,50)/t16-,17-,18-,19-,20-,24-,25-/m0/s1
• InChIKey: JQJNPYWGQIGQSZ-JBOWYNOGSA-N
• XLogP: -3.02
• TPSA: 338.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 101047168) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is JQJNPYWGQIGQSZ-JBOWYNOGSA-N. The full InChI is InChI=1S/C31H55N9O10/c1-7-16(6)25(40-28(46)18(8-10-21(33)41)36-26(44)17(32)13-23(35)43)30(48)37-19(9-11-22(34)42)27(45)39-24(15(4)5)29(47)38-20(31(49)50)12-14(2)3/h14-20,24-25H,7-13,32H2,1-6H3,(H2,33,41)(H2,34,42)(H2,35,43)(H,36,44)(H,37,48)(H,38,47)(H,39,45)(H,40,46)(H,49,50)/t16-,17-,18-,19-,20-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 713.83 g/mol, XLogP of -3.02, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 101047168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).