(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C36H61N9O14 — CID 10079246

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 10079246) has the molecular formula C36H61N9O14 and a molecular weight of 843.93 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 10079246
• Molecular Formula: C36H61N9O14
• Molecular Weight: 843.93 g/mol
• Exact Mass: 843.43
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C36H61N9O14/c1-9-18(6)29(45-35(58)22(11-17(4)5)42-25(46)14-38-30(53)19(7)40-32(55)21(37)10-16(2)3)36(59)44-24(13-27(49)50)34(57)41-20(8)31(54)43-23(12-26(47)48)33(56)39-15-28(51)52/h16-24,29H,9-15,37H2,1-8H3,(H,38,53)(H,39,56)(H,40,55)(H,41,57)(H,42,46)(H,43,54)(H,44,59)(H,45,58)(H,47,48)(H,49,50)(H,51,52)/t18-,19-,20-,21-,22-,23-,24-,29-/m0/s1
• InChIKey: LHSYJZXLKDAOGD-ZBBYIXHASA-N
• XLogP: -3.33
• TPSA: 370.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.93
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 10079246) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is LHSYJZXLKDAOGD-ZBBYIXHASA-N. The full InChI is InChI=1S/C36H61N9O14/c1-9-18(6)29(45-35(58)22(11-17(4)5)42-25(46)14-38-30(53)19(7)40-32(55)21(37)10-16(2)3)36(59)44-24(13-27(49)50)34(57)41-20(8)31(54)43-23(12-26(47)48)33(56)39-15-28(51)52/h16-24,29H,9-15,37H2,1-8H3,(H,38,53)(H,39,56)(H,40,55)(H,41,57)(H,42,46)(H,43,54)(H,44,59)(H,45,58)(H,47,48)(H,49,50)(H,51,52)/t18-,19-,20-,21-,22-,23-,24-,29-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 843.93 g/mol, XLogP of -3.33, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 10079246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).