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

C44H78N12O15 — CID 15605382

IUPAC(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O
InChIInChI=1S/C44H78N12O15/c1-19(2)12-26(50-36(62)24(45)16-33(47)60)38(64)49-25(10-11-32(46)59)37(63)55-31(18-57)42(68)52-28(14-21(5)6)41(67)56-35(23(9)58)43(69)53-29(17-34(48)61)40(66)51-27(13-20(3)4)39(65)54-30(44(70)71)15-22(7)8/h19-31,35,57-58H,10-18,45H2,1-9H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,64)(H,50,62)(H,51,66)(H,52,68)(H,53,69)(H,54,65)(H,55,63)(H,56,67)(H,70,71)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,35+/m1/s1
InChIKeyUVUWFPZAVGZITA-BJQKUFNKSA-N
MW1015.18 g/mol
LogP-5.15
Rot. Bonds34

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

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 15605382) has the molecular formula C44H78N12O15 and a molecular weight of 1015.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID15605382
Molecular FormulaC44H78N12O15
Molecular Weight1015.18 g/mol
Exact Mass1014.57
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O
InChIInChI=1S/C44H78N12O15/c1-19(2)12-26(50-36(62)24(45)16-33(47)60)38(64)49-25(10-11-32(46)59)37(63)55-31(18-57)42(68)52-28(14-21(5)6)41(67)56-35(23(9)58)43(69)53-29(17-34(48)61)40(66)51-27(13-20(3)4)39(65)54-30(44(70)71)15-22(7)8/h19-31,35,57-58H,10-18,45H2,1-9H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,64)(H,50,62)(H,51,66)(H,52,68)(H,53,69)(H,54,65)(H,55,63)(H,56,67)(H,70,71)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,35+/m1/s1
InChIKeyUVUWFPZAVGZITA-BJQKUFNKSA-N
XLogP-5.15
TPSA465.85 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.18
LogP ≤ 5-5.15
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 15605382) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is UVUWFPZAVGZITA-BJQKUFNKSA-N. The full InChI is InChI=1S/C44H78N12O15/c1-19(2)12-26(50-36(62)24(45)16-33(47)60)38(64)49-25(10-11-32(46)59)37(63)55-31(18-57)42(68)52-28(14-21(5)6)41(67)56-35(23(9)58)43(69)53-29(17-34(48)61)40(66)51-27(13-20(3)4)39(65)54-30(44(70)71)15-22(7)8/h19-31,35,57-58H,10-18,45H2,1-9H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,49,64)(H,50,62)(H,51,66)(H,52,68)(H,53,69)(H,54,65)(H,55,63)(H,56,67)(H,70,71)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,35+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1015.18 g/mol, XLogP of -5.15, 34 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 15605382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).