(2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide

C58H76N6O9 — CID 158085711

IUPAC(2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](N)CCc1ccccc1)Cc1ccncc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C30H39N3O5.C28H37N3O4/c1-20(2)16-26(28(36)30(4)19-38-30)33-29(37)24(17-23-12-14-31-15-13-23)18-27(35)25(32-21(3)34)11-10-22-8-6-5-7-9-22;1-19(2)15-24(26(33)28(3)18-35-28)31-27(34)22(16-21-11-13-30-14-12-21)17-25(32)23(29)10-9-20-7-5-4-6-8-20/h5-9,12-15,20,24-26H,10-11,16-19H2,1-4H3,(H,32,34)(H,33,37);4-8,11-14,19,22-24H,9-10,15-18,29H2,1-3H3,(H,31,34)/t24-,25+,26+,30-;22-,23+,24+,28-/m11/s1
InChIKeyFNMIJHZKCQLBGT-PGJWHKIYSA-N
MW1001.28 g/mol
LogP6.27
Rot. Bonds29

About (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide

(2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide (PubChem CID 158085711) has the molecular formula C58H76N6O9 and a molecular weight of 1001.28 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide.

Molecular Properties

Compound Name(2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide
PubChem CID158085711
Molecular FormulaC58H76N6O9
Molecular Weight1001.28 g/mol
Exact Mass1000.57
IUPAC Name(2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide
SMILESCC(=O)N[C@@H](CCc1ccccc1)C(=O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](N)CCc1ccccc1)Cc1ccncc1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C30H39N3O5.C28H37N3O4/c1-20(2)16-26(28(36)30(4)19-38-30)33-29(37)24(17-23-12-14-31-15-13-23)18-27(35)25(32-21(3)34)11-10-22-8-6-5-7-9-22;1-19(2)15-24(26(33)28(3)18-35-28)31-27(34)22(16-21-11-13-30-14-12-21)17-25(32)23(29)10-9-20-7-5-4-6-8-20/h5-9,12-15,20,24-26H,10-11,16-19H2,1-4H3,(H,32,34)(H,33,37);4-8,11-14,19,22-24H,9-10,15-18,29H2,1-3H3,(H,31,34)/t24-,25+,26+,30-;22-,23+,24+,28-/m11/s1
InChIKeyFNMIJHZKCQLBGT-PGJWHKIYSA-N
XLogP6.27
TPSA232.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.28
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59978335
(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
CID 157392280
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
(2R,5S)-2-benzyl-5-[[(2S)-2-hydroxy-5-methylhex-5-enoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
CID 159226270
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide
CID 121336088
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide
CID 148824348
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238
N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide
CID 158353688
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]-5-methyl-N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]hexanamide
CID 144970504
(2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 145001919
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 59706028
N-[6-benzyl-7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenylheptan-3-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide;5-methyl-N-[(6R)-7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenyl-6-(pyridin-4-ylmethyl)heptan-3-yl]-1,2-oxazole-3-carboxamide;2-methyl-N-[7-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-4,7-dioxo-1-phenyl-6-(pyridin-4-ylmethyl)heptan-3-yl]-1,3-thiazole-5-carboxamide;N-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]-5-[[2-[4-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide
CID 158776265

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide?
The IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide (CID 158085711) is (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide.
What is the SMILES notation for (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide?
The canonical SMILES for (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide is CC(=O)N[C@@H](CCc1ccccc1)C(=O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@@H](N)CCc1ccccc1)Cc1ccncc1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide?
The InChIKey is FNMIJHZKCQLBGT-PGJWHKIYSA-N. The full InChI is InChI=1S/C30H39N3O5.C28H37N3O4/c1-20(2)16-26(28(36)30(4)19-38-30)33-29(37)24(17-23-12-14-31-15-13-23)18-27(35)25(32-21(3)34)11-10-22-8-6-5-7-9-22;1-19(2)15-24(26(33)28(3)18-35-28)31-27(34)22(16-21-11-13-30-14-12-21)17-25(32)23(29)10-9-20-7-5-4-6-8-20/h5-9,12-15,20,24-26H,10-11,16-19H2,1-4H3,(H,32,34)(H,33,37);4-8,11-14,19,22-24H,9-10,15-18,29H2,1-3H3,(H,31,34)/t24-,25+,26+,30-;22-,23+,24+,28-/m11/s1.
What are the key properties of (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide?
(2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide has a molecular weight of 1001.28 g/mol, XLogP of 6.27, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-acetamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide;(2R,5S)-5-amino-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxo-7-phenyl-2-(pyridin-4-ylmethyl)heptanamide is sourced from PubChem (CID 158085711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).