3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C50H62N8O16 — CID 75988613

IUPAC3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C50H62N8O16/c1-26(2)42(49(72)58-20-4-6-39(58)47(70)54-35(24-40(62)63)44(67)55-37(50(73)74)23-29-11-17-32(61)18-12-29)56-45(68)36(25-41(64)65)52-43(66)34(22-28-9-15-31(60)16-10-28)53-46(69)38-5-3-19-57(38)48(71)33(51)21-27-7-13-30(59)14-8-27/h7-18,26,33-39,42,59-61H,3-6,19-25,51H2,1-2H3,(H,52,66)(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,62,63)(H,64,65)(H,73,74)
InChIKeyJAOJPTQVWOUKDX-UHFFFAOYSA-N
MW1031.09 g/mol
LogP-0.75
Rot. Bonds24

About 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 75988613) has the molecular formula C50H62N8O16 and a molecular weight of 1031.09 g/mol. Its IUPAC name is 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID75988613
Molecular FormulaC50H62N8O16
Molecular Weight1031.09 g/mol
Exact Mass1030.43
IUPAC Name3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C50H62N8O16/c1-26(2)42(49(72)58-20-4-6-39(58)47(70)54-35(24-40(62)63)44(67)55-37(50(73)74)23-29-11-17-32(61)18-12-29)56-45(68)36(25-41(64)65)52-43(66)34(22-28-9-15-31(60)16-10-28)53-46(69)38-5-3-19-57(38)48(71)33(51)21-27-7-13-30(59)14-8-27/h7-18,26,33-39,42,59-61H,3-6,19-25,51H2,1-2H3,(H,52,66)(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,62,63)(H,64,65)(H,73,74)
InChIKeyJAOJPTQVWOUKDX-UHFFFAOYSA-N
XLogP-0.75
TPSA384.73 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.09
LogP ≤ 5-0.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10054605
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10297534
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22657739
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19951599
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71572721
(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 91974285
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18300314
(3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 10234888
2-[[2-[[2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 13385160
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175987662
3-amino-4-[2-[[1-(1-carboxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252449
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18238503

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 75988613) is 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is JAOJPTQVWOUKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N8O16/c1-26(2)42(49(72)58-20-4-6-39(58)47(70)54-35(24-40(62)63)44(67)55-37(50(73)74)23-29-11-17-32(61)18-12-29)56-45(68)36(25-41(64)65)52-43(66)34(22-28-9-15-31(60)16-10-28)53-46(69)38-5-3-19-57(38)48(71)33(51)21-27-7-13-30(59)14-8-27/h7-18,26,33-39,42,59-61H,3-6,19-25,51H2,1-2H3,(H,52,66)(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,62,63)(H,64,65)(H,73,74).
What are the key properties of 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 1031.09 g/mol, XLogP of -0.75, 24 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[[2-[[2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 75988613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).