(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C35H43N5O5 — CID 16736708

IUPAC(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C35H43N5O5/c1-3-25-12-7-9-22(2)27(25)21-30(33(43)38-29(32(37)42)20-23-10-5-4-6-11-23)39-34(44)31-13-8-18-40(31)35(45)28(36)19-24-14-16-26(41)17-15-24/h4-7,9-12,14-17,28-31,41H,3,8,13,18-21,36H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1
InChIKeyAAXFHBRSEVMRCW-ORYMTKCHSA-N
MW613.76 g/mol
LogP2.06
Rot. Bonds13

About (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 16736708) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID16736708
Molecular FormulaC35H43N5O5
Molecular Weight613.76 g/mol
Exact Mass613.33
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C35H43N5O5/c1-3-25-12-7-9-22(2)27(25)21-30(33(43)38-29(32(37)42)20-23-10-5-4-6-11-23)39-34(44)31-13-8-18-40(31)35(45)28(36)19-24-14-16-26(41)17-15-24/h4-7,9-12,14-17,28-31,41H,3,8,13,18-21,36H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1
InChIKeyAAXFHBRSEVMRCW-ORYMTKCHSA-N
XLogP2.06
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 16736708) is (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is AAXFHBRSEVMRCW-ORYMTKCHSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-3-25-12-7-9-22(2)27(25)21-30(33(43)38-29(32(37)42)20-23-10-5-4-6-11-23)39-34(44)31-13-8-18-40(31)35(45)28(36)19-24-14-16-26(41)17-15-24/h4-7,9-12,14-17,28-31,41H,3,8,13,18-21,36H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 2.06, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-ethyl-6-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16736708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).