sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate

C46H71N10NaO15S — CID 171319108

About sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate

sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate (PubChem CID 171319108) has the molecular formula C46H71N10NaO15S and a molecular weight of 1059.19 g/mol. Its IUPAC name is sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate
• PubChem CID: 171319108
• Molecular Formula: C46H71N10NaO15S
• Molecular Weight: 1059.19 g/mol
• Exact Mass: 1058.47
• IUPAC Name: sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate
• SMILES: CSCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)O)C(C)C.[Na+]
• InChI: InChI=1S/C46H72N10O15S.Na/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71;/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71);/q;+1/p-1
• InChIKey: GQYCKGDMCOZFKT-UHFFFAOYSA-M
• XLogP: -7.13
• TPSA: 397.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.19
LogP ≤ 5	-7.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate?

The IUPAC name of sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate (CID 171319108) is sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate.

What is the SMILES notation for sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate?

The canonical SMILES for sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate is CSCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C)N)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)[O-])C(=O)NC(C)C(=O)O)C(C)C.[Na+].

What is the InChIKey of sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate?

The InChIKey is GQYCKGDMCOZFKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H72N10O15S.Na/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71;/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71);/q;+1/p-1.

What are the key properties of sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate?

sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate has a molecular weight of 1059.19 g/mol, XLogP of -7.13, 29 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-[2-[[2-[[2-[[2-[[1-[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoate is sourced from PubChem (CID 171319108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).