(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C45H79N11O15 — CID 175715796

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 175715796) has the molecular formula C45H79N11O15 and a molecular weight of 1014.19 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
• PubChem CID: 175715796
• Molecular Formula: C45H79N11O15
• Molecular Weight: 1014.19 g/mol
• Exact Mass: 1013.58
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C45H79N11O15/c1-12-21(5)32(41(66)48-24(8)45(70)71)52-36(61)23(7)47-43(68)34(25(9)58)54-37(62)27(16-17-30(46)60)49-44(69)35(26(10)59)55-38(63)28(19-57)50-40(65)31(20(3)4)51-42(67)33(22(6)13-2)53-39(64)29-15-14-18-56(29)11/h20-29,31-35,57-59H,12-19H2,1-11H3,(H2,46,60)(H,47,68)(H,48,66)(H,49,69)(H,50,65)(H,51,67)(H,52,61)(H,53,64)(H,54,62)(H,55,63)(H,70,71)/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: ZYOIVSDTNMWYPI-LDVGMDHESA-N
• XLogP: -4.66
• TPSA: 406.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.19
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 175715796) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

The InChIKey is ZYOIVSDTNMWYPI-LDVGMDHESA-N. The full InChI is InChI=1S/C45H79N11O15/c1-12-21(5)32(41(66)48-24(8)45(70)71)52-36(61)23(7)47-43(68)34(25(9)58)54-37(62)27(16-17-30(46)60)49-44(69)35(26(10)59)55-38(63)28(19-57)50-40(65)31(20(3)4)51-42(67)33(22(6)13-2)53-39(64)29-15-14-18-56(29)11/h20-29,31-35,57-59H,12-19H2,1-11H3,(H2,46,60)(H,47,68)(H,48,66)(H,49,69)(H,50,65)(H,51,67)(H,52,61)(H,53,64)(H,54,62)(H,55,63)(H,70,71)/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 1014.19 g/mol, XLogP of -4.66, 30 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 175715796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).