3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid

C42H69N11O14 — CID 176672068

IUPAC3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
SMILESCC(C)NCCC(=O)NC(C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C42H69N11O14/c1-21(2)43-15-14-32(56)44-22(3)34(58)49-27(19-54)41(65)53-18-10-13-31(53)37(61)45-23(4)33(57)47-25(6)39(63)52-17-9-12-30(52)38(62)48-26(7)40(64)51-16-8-11-29(51)36(60)46-24(5)35(59)50-28(20-55)42(66)67/h21-31,43,54-55H,8-20H2,1-7H3,(H,44,56)(H,45,61)(H,46,60)(H,47,57)(H,48,62)(H,49,58)(H,50,59)(H,66,67)
InChIKeyUZPDHQJQJMXLKC-UHFFFAOYSA-N
MW952.08 g/mol
LogP-5.09
Rot. Bonds23

About 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid

3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid (PubChem CID 176672068) has the molecular formula C42H69N11O14 and a molecular weight of 952.08 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
PubChem CID176672068
Molecular FormulaC42H69N11O14
Molecular Weight952.08 g/mol
Exact Mass951.50
IUPAC Name3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
SMILESCC(C)NCCC(=O)NC(C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C42H69N11O14/c1-21(2)43-15-14-32(56)44-22(3)34(58)49-27(19-54)41(65)53-18-10-13-31(53)37(61)45-23(4)33(57)47-25(6)39(63)52-17-9-12-30(52)38(62)48-26(7)40(64)51-16-8-11-29(51)36(60)46-24(5)35(59)50-28(20-55)42(66)67/h21-31,43,54-55H,8-20H2,1-7H3,(H,44,56)(H,45,61)(H,46,60)(H,47,57)(H,48,62)(H,49,58)(H,50,59)(H,66,67)
InChIKeyUZPDHQJQJMXLKC-UHFFFAOYSA-N
XLogP-5.09
TPSA354.42 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.08
LogP ≤ 5-5.09
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 176672094
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175735293
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262749
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 102520279
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18485056
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 45484472
2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 18238137
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 71376608
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175728037
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 45275843
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 11262423
2-[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]pentanedioic acid
CID 22698183

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid (CID 176672068) is 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid is CC(C)NCCC(=O)NC(C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
The InChIKey is UZPDHQJQJMXLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N11O14/c1-21(2)43-15-14-32(56)44-22(3)34(58)49-27(19-54)41(65)53-18-10-13-31(53)37(61)45-23(4)33(57)47-25(6)39(63)52-17-9-12-30(52)38(62)48-26(7)40(64)51-16-8-11-29(51)36(60)46-24(5)35(59)50-28(20-55)42(66)67/h21-31,43,54-55H,8-20H2,1-7H3,(H,44,56)(H,45,61)(H,46,60)(H,47,57)(H,48,62)(H,49,58)(H,50,59)(H,66,67).
What are the key properties of 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid?
3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid has a molecular weight of 952.08 g/mol, XLogP of -5.09, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 176672068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).