(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid

C59H81N11O13 — CID 102008985

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H]1CCN(C(=O)[C@@H]2CCN(C(=O)[C@@H]3CCN(C(=O)[C@@H]4CCN(C(=O)[C@@H]5CCN(C(=O)[C@@H]6CCN(C(=O)[C@@H]7CCN(C(=O)[C@@H]8CCN(C(=O)[C@@H]9CCN(C(=O)[C@@H]%10CCNC%10)C9)C8)C7)C6)C5)C4)C3)C2)C1
InChIInChI=1S/C59H81N11O13/c71-47-3-1-36(2-4-47)25-48(59(82)83)61-49(72)38-6-16-62(27-38)51(74)40-8-18-64(29-40)53(76)42-10-20-66(31-42)55(78)44-12-22-68(33-44)57(80)46-14-24-70(35-46)58(81)45-13-23-69(34-45)56(79)43-11-21-67(32-43)54(77)41-9-19-65(30-41)52(75)39-7-17-63(28-39)50(73)37-5-15-60-26-37/h1-4,37-46,48,60,71H,5-35H2,(H,61,72)(H,82,83)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48+/m1/s1
InChIKeyKBOZPZCFVANTPD-VEVBHYBHSA-N
MW1152.36 g/mol
LogP-1.25
Rot. Bonds14

About (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 102008985) has the molecular formula C59H81N11O13 and a molecular weight of 1152.36 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID102008985
Molecular FormulaC59H81N11O13
Molecular Weight1152.36 g/mol
Exact Mass1151.60
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H]1CCN(C(=O)[C@@H]2CCN(C(=O)[C@@H]3CCN(C(=O)[C@@H]4CCN(C(=O)[C@@H]5CCN(C(=O)[C@@H]6CCN(C(=O)[C@@H]7CCN(C(=O)[C@@H]8CCN(C(=O)[C@@H]9CCN(C(=O)[C@@H]%10CCNC%10)C9)C8)C7)C6)C5)C4)C3)C2)C1
InChIInChI=1S/C59H81N11O13/c71-47-3-1-36(2-4-47)25-48(59(82)83)61-49(72)38-6-16-62(27-38)51(74)40-8-18-64(29-40)53(76)42-10-20-66(31-42)55(78)44-12-22-68(33-44)57(80)46-14-24-70(35-46)58(81)45-13-23-69(34-45)56(79)43-11-21-67(32-43)54(77)41-9-19-65(30-41)52(75)39-7-17-63(28-39)50(73)37-5-15-60-26-37/h1-4,37-46,48,60,71H,5-35H2,(H,61,72)(H,82,83)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48+/m1/s1
InChIKeyKBOZPZCFVANTPD-VEVBHYBHSA-N
XLogP-1.25
TPSA281.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.36
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
(2R)-2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 97271919
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
(2S)-3-phenyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6353078
N-benzyl-1-(pyrrolidine-3-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 119692939
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2R)-2-[(1-benzoylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367535
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid (CID 102008985) is (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H]1CCN(C(=O)[C@@H]2CCN(C(=O)[C@@H]3CCN(C(=O)[C@@H]4CCN(C(=O)[C@@H]5CCN(C(=O)[C@@H]6CCN(C(=O)[C@@H]7CCN(C(=O)[C@@H]8CCN(C(=O)[C@@H]9CCN(C(=O)[C@@H]%10CCNC%10)C9)C8)C7)C6)C5)C4)C3)C2)C1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is KBOZPZCFVANTPD-VEVBHYBHSA-N. The full InChI is InChI=1S/C59H81N11O13/c71-47-3-1-36(2-4-47)25-48(59(82)83)61-49(72)38-6-16-62(27-38)51(74)40-8-18-64(29-40)53(76)42-10-20-66(31-42)55(78)44-12-22-68(33-44)57(80)46-14-24-70(35-46)58(81)45-13-23-69(34-45)56(79)43-11-21-67(32-43)54(77)41-9-19-65(30-41)52(75)39-7-17-63(28-39)50(73)37-5-15-60-26-37/h1-4,37-46,48,60,71H,5-35H2,(H,61,72)(H,82,83)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,48+/m1/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 1152.36 g/mol, XLogP of -1.25, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-1-[(3R)-pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102008985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).