2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid

C43H56N4O7 — CID 70065298

IUPAC2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)[C@H](Cc1ccc2ccccc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.NC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C34H44N2O6.C9H12N2O/c1-22(2)17-29(32(39)40)35-31(38)27(19-24-15-16-25-13-9-10-14-26(25)18-24)21-30(37)28(20-23-11-7-6-8-12-23)36-33(41)42-34(3,4)5;10-8(9(11)12)6-7-4-2-1-3-5-7/h6-16,18,22,27-30,37H,17,19-21H2,1-5H3,(H,35,38)(H,36,41)(H,39,40);1-5,8H,6,10H2,(H2,11,12)/t27-,28+,29?,30+;/m1./s1
InChIKeyRRNVNJSVOOPEPY-LNQZDYEWSA-N
MW740.94 g/mol
LogP5.54
Rot. Bonds16

About 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid

2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid (PubChem CID 70065298) has the molecular formula C43H56N4O7 and a molecular weight of 740.94 g/mol. Its IUPAC name is 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid
PubChem CID70065298
Molecular FormulaC43H56N4O7
Molecular Weight740.94 g/mol
Exact Mass740.41
IUPAC Name2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)[C@H](Cc1ccc2ccccc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.NC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C34H44N2O6.C9H12N2O/c1-22(2)17-29(32(39)40)35-31(38)27(19-24-15-16-25-13-9-10-14-26(25)18-24)21-30(37)28(20-23-11-7-6-8-12-23)36-33(41)42-34(3,4)5;10-8(9(11)12)6-7-4-2-1-3-5-7/h6-16,18,22,27-30,37H,17,19-21H2,1-5H3,(H,35,38)(H,36,41)(H,39,40);1-5,8H,6,10H2,(H2,11,12)/t27-,28+,29?,30+;/m1./s1
InChIKeyRRNVNJSVOOPEPY-LNQZDYEWSA-N
XLogP5.54
TPSA194.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.94
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 134692744
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037504
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479287
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
(2R,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-5-phenylpentanoic acid
CID 18655473
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70048057
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid (CID 70065298) is 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)[C@H](Cc1ccc2ccccc2c1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.NC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RRNVNJSVOOPEPY-LNQZDYEWSA-N. The full InChI is InChI=1S/C34H44N2O6.C9H12N2O/c1-22(2)17-29(32(39)40)35-31(38)27(19-24-15-16-25-13-9-10-14-26(25)18-24)21-30(37)28(20-23-11-7-6-8-12-23)36-33(41)42-34(3,4)5;10-8(9(11)12)6-7-4-2-1-3-5-7/h6-16,18,22,27-30,37H,17,19-21H2,1-5H3,(H,35,38)(H,36,41)(H,39,40);1-5,8H,6,10H2,(H2,11,12)/t27-,28+,29?,30+;/m1./s1.
What are the key properties of 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid?
2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 740.94 g/mol, XLogP of 5.54, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropanamide;2-[[(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-6-phenylhexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70065298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).