(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide

C37H44N6O5 — CID 44592573

IUPAC(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIInChI=1S/C37H44N6O5/c1-22-15-27(44)16-23(2)29(22)19-30(38)37(48)43-14-8-11-25(21-43)35(46)42-33(18-26-20-40-31-13-7-6-12-28(26)31)36(47)41-32(34(39)45)17-24-9-4-3-5-10-24/h3-7,9-10,12-13,15-16,20,25,30,32-33,40,44H,8,11,14,17-19,21,38H2,1-2H3,(H2,39,45)(H,41,47)(H,42,46)/t25-,30+,32+,33+/m1/s1
InChIKeyKQYPXJSQDNSMCF-FOLATPDUSA-N
MW652.80 g/mol
LogP2.54
Rot. Bonds12

About (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide

(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide (PubChem CID 44592573) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide
PubChem CID44592573
Molecular FormulaC37H44N6O5
Molecular Weight652.80 g/mol
Exact Mass652.34
IUPAC Name(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIInChI=1S/C37H44N6O5/c1-22-15-27(44)16-23(2)29(22)19-30(38)37(48)43-14-8-11-25(21-43)35(46)42-33(18-26-20-40-31-13-7-6-12-28(26)31)36(47)41-32(34(39)45)17-24-9-4-3-5-10-24/h3-7,9-10,12-13,15-16,20,25,30,32-33,40,44H,8,11,14,17-19,21,38H2,1-2H3,(H2,39,45)(H,41,47)(H,42,46)/t25-,30+,32+,33+/m1/s1
InChIKeyKQYPXJSQDNSMCF-FOLATPDUSA-N
XLogP2.54
TPSA183.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 52.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide (CID 44592573) is (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1.
What is the InChIKey of (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide?
The InChIKey is KQYPXJSQDNSMCF-FOLATPDUSA-N. The full InChI is InChI=1S/C37H44N6O5/c1-22-15-27(44)16-23(2)29(22)19-30(38)37(48)43-14-8-11-25(21-43)35(46)42-33(18-26-20-40-31-13-7-6-12-28(26)31)36(47)41-32(34(39)45)17-24-9-4-3-5-10-24/h3-7,9-10,12-13,15-16,20,25,30,32-33,40,44H,8,11,14,17-19,21,38H2,1-2H3,(H2,39,45)(H,41,47)(H,42,46)/t25-,30+,32+,33+/m1/s1.
What are the key properties of (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide?
(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 2.54, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 44592573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).