N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C28H37FN6O6 — CID 167480952

IUPACN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(N)=O)no1
InChIInChI=1S/C28H37FN6O6/c1-15(2)11-21(26(38)32-20(24(30)36)14-18-5-4-10-31-25(18)37)33-27(39)22(13-17-6-8-19(29)9-7-17)34-28(40)23-12-16(3)41-35-23/h6-9,12,15,18,20-22H,4-5,10-11,13-14H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t18-,20-,21-,22-/m0/s1
InChIKeyTZVDGRIAWHVGMZ-QESAQDPVSA-N
MW572.64 g/mol
LogP0.88
Rot. Bonds13

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 167480952) has the molecular formula C28H37FN6O6 and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID167480952
Molecular FormulaC28H37FN6O6
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(N)=O)no1
InChIInChI=1S/C28H37FN6O6/c1-15(2)11-21(26(38)32-20(24(30)36)14-18-5-4-10-31-25(18)37)33-27(39)22(13-17-6-8-19(29)9-7-17)34-28(40)23-12-16(3)41-35-23/h6-9,12,15,18,20-22H,4-5,10-11,13-14H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t18-,20-,21-,22-/m0/s1
InChIKeyTZVDGRIAWHVGMZ-QESAQDPVSA-N
XLogP0.88
TPSA185.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 155557855
N-[(2S)-1-[[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopiperidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58593528
ethyl 4-[[3-(4-fluorophenyl)-2-[methyl-[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 85124459
(E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid
CID 155369764
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 59728769
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
N-[3-(4-fluorophenyl)-1-oxo-1-(2-oxoethylamino)propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 167480989
[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 155369588
N-[(2S)-1-[[(2S)-1-[(3S)-2-hydroxypiperidin-3-yl]-3-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 166905280
N-[3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 72700176
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
ethyl (E,4S)-4-[[(2R,5R)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 169446224

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 167480952) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C(N)=O)no1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is TZVDGRIAWHVGMZ-QESAQDPVSA-N. The full InChI is InChI=1S/C28H37FN6O6/c1-15(2)11-21(26(38)32-20(24(30)36)14-18-5-4-10-31-25(18)37)33-27(39)22(13-17-6-8-19(29)9-7-17)34-28(40)23-12-16(3)41-35-23/h6-9,12,15,18,20-22H,4-5,10-11,13-14H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)/t18-,20-,21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 0.88, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167480952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).