(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide

C37H42N6O5 — CID 71605588

IUPAC(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
SMILESC=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIInChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30+,32+,33-/m1/s1
InChIKeyWPSMFHOVBQABMZ-VWKWMHJASA-N
MW650.78 g/mol
LogP2.84
Rot. Bonds12

About (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 71605588) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID71605588
Molecular FormulaC37H42N6O5
Molecular Weight650.78 g/mol
Exact Mass650.32
IUPAC Name(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
SMILESC=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1
InChIInChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/t25-,30+,32+,33-/m1/s1
InChIKeyWPSMFHOVBQABMZ-VWKWMHJASA-N
XLogP2.84
TPSA183.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide (CID 71605588) is (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide is C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1)c1ccccc1.
What is the InChIKey of (3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is WPSMFHOVBQABMZ-VWKWMHJASA-N. The full InChI is InChI=1S/C37H42N6O5/c1-21-15-27(44)16-22(2)29(21)18-30(38)37(48)43-14-13-25(20-43)35(46)41-32(17-26-19-40-31-12-8-7-11-28(26)31)36(47)42-33(23(3)34(39)45)24-9-5-4-6-10-24/h4-12,15-16,19,25,30,32-33,40,44H,3,13-14,17-18,20,38H2,1-2H3,(H2,39,45)(H,41,46)(H,42,47)/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-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 650.78 g/mol, XLogP of 2.84, 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-[[(1S)-2-carbamoyl-1-phenylprop-2-enyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 71605588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).