(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

C32H50N8O12 — CID 11239591

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 11239591) has the molecular formula C32H50N8O12 and a molecular weight of 738.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 11239591
• Molecular Formula: C32H50N8O12
• Molecular Weight: 738.80 g/mol
• Exact Mass: 738.35
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: CC(=O)N[C@H](C(=O)N1CC(=O)C=C(N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C1)[C@@H](C)O
• InChI: InChI=1S/C32H50N8O12/c1-14(26(45)34-15(2)28(47)36-17(4)32(51)52)33-27(46)16(3)35-29(48)23-9-8-10-40(23)31(50)25(19(6)42)38-21-11-22(44)13-39(12-21)30(49)24(18(5)41)37-20(7)43/h11,14-19,23-25,38,41-42H,8-10,12-13H2,1-7H3,(H,33,46)(H,34,45)(H,35,48)(H,36,47)(H,37,43)(H,51,52)/t14-,15-,16-,17-,18+,19+,23+,24-,25-/m0/s1
• InChIKey: NUCLTUBMQPWHTR-PRFHNWOGSA-N
• XLogP: -4.40
• TPSA: 292.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.80
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid (CID 11239591) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is CC(=O)N[C@H](C(=O)N1CC(=O)C=C(N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)C1)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is NUCLTUBMQPWHTR-PRFHNWOGSA-N. The full InChI is InChI=1S/C32H50N8O12/c1-14(26(45)34-15(2)28(47)36-17(4)32(51)52)33-27(46)16(3)35-29(48)23-9-8-10-40(23)31(50)25(19(6)42)38-21-11-22(44)13-39(12-21)30(49)24(18(5)41)37-20(7)43/h11,14-19,23-25,38,41-42H,8-10,12-13H2,1-7H3,(H,33,46)(H,34,45)(H,35,48)(H,36,47)(H,37,43)(H,51,52)/t14-,15-,16-,17-,18+,19+,23+,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 738.80 g/mol, XLogP of -4.40, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S,3R)-2-[[1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-5-oxo-2,6-dihydropyridin-3-yl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 11239591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).