(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C51H61N9O11 — CID 166628218

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C51H61N9O11/c1-31(45(64)59-41(51(70)71)29-34-16-9-4-10-17-34)55-48(67)39(27-32-12-5-2-6-13-32)57-47(66)38(23-24-43(53)62)56-44(63)30-54-49(68)42-18-11-25-60(42)50(69)40(28-33-14-7-3-8-15-33)58-46(65)37(52)26-35-19-21-36(61)22-20-35/h2-10,12-17,19-22,31,37-42,61H,11,18,23-30,52H2,1H3,(H2,53,62)(H,54,68)(H,55,67)(H,56,63)(H,57,66)(H,58,65)(H,59,64)(H,70,71)/t31-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyIOVRUUDHEDPIPR-XKDADYKASA-N
MW976.10 g/mol
LogP-0.11
Rot. Bonds25

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 166628218) has the molecular formula C51H61N9O11 and a molecular weight of 976.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID166628218
Molecular FormulaC51H61N9O11
Molecular Weight976.10 g/mol
Exact Mass975.45
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C51H61N9O11/c1-31(45(64)59-41(51(70)71)29-34-16-9-4-10-17-34)55-48(67)39(27-32-12-5-2-6-13-32)57-47(66)38(23-24-43(53)62)56-44(63)30-54-49(68)42-18-11-25-60(42)50(69)40(28-33-14-7-3-8-15-33)58-46(65)37(52)26-35-19-21-36(61)22-20-35/h2-10,12-17,19-22,31,37-42,61H,11,18,23-30,52H2,1H3,(H2,53,62)(H,54,68)(H,55,67)(H,56,63)(H,57,66)(H,58,65)(H,59,64)(H,70,71)/t31-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyIOVRUUDHEDPIPR-XKDADYKASA-N
XLogP-0.11
TPSA321.55 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.10
LogP ≤ 5-0.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 11578919
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10235328
(2R)-2-[[(2R)-1-[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 171352412
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 10148326
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(4-bromophenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 10605693
(4S)-4-amino-5-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[2-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53327422
(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 102057693
(3S)-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 10191707
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 25182655
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 10795901
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303
(3S)-3-amino-4-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid;hydrochloride
CID 131698155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 166628218) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IOVRUUDHEDPIPR-XKDADYKASA-N. The full InChI is InChI=1S/C51H61N9O11/c1-31(45(64)59-41(51(70)71)29-34-16-9-4-10-17-34)55-48(67)39(27-32-12-5-2-6-13-32)57-47(66)38(23-24-43(53)62)56-44(63)30-54-49(68)42-18-11-25-60(42)50(69)40(28-33-14-7-3-8-15-33)58-46(65)37(52)26-35-19-21-36(61)22-20-35/h2-10,12-17,19-22,31,37-42,61H,11,18,23-30,52H2,1H3,(H2,53,62)(H,54,68)(H,55,67)(H,56,63)(H,57,66)(H,58,65)(H,59,64)(H,70,71)/t31-,37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 976.10 g/mol, XLogP of -0.11, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 166628218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).