N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C27H37N5O5 — CID 146426801

IUPACN-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C[C@@H](CNC(=O)C[C@@H](C)N)C(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)ccc1O
InChIInChI=1S/C27H37N5O5/c1-16-11-18(3-6-23(16)33)13-20(15-29-25(34)12-17(2)28)27(36)32-9-7-21(8-10-32)30-26(35)22-14-24(37-31-22)19-4-5-19/h3,6,11,14,17,19-21,33H,4-5,7-10,12-13,15,28H2,1-2H3,(H,29,34)(H,30,35)/t17-,20+/m1/s1
InChIKeyWVZZYZZTCWGOHU-XLIONFOSSA-N
MW511.62 g/mol
LogP2.00
Rot. Bonds10

About N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 146426801) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID146426801
Molecular FormulaC27H37N5O5
Molecular Weight511.62 g/mol
Exact Mass511.28
IUPAC NameN-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C[C@@H](CNC(=O)C[C@@H](C)N)C(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)ccc1O
InChIInChI=1S/C27H37N5O5/c1-16-11-18(3-6-23(16)33)13-20(15-29-25(34)12-17(2)28)27(36)32-9-7-21(8-10-32)30-26(35)22-14-24(37-31-22)19-4-5-19/h3,6,11,14,17,19-21,33H,4-5,7-10,12-13,15,28H2,1-2H3,(H,29,34)(H,30,35)/t17-,20+/m1/s1
InChIKeyWVZZYZZTCWGOHU-XLIONFOSSA-N
XLogP2.00
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[1-[(2S)-2-[[[(2R)-2-aminopropanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 146426802
N-[1-(2-aminoacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 168509992
N-[1-(2-aminoacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 171338035
5-cyclopropyl-N-[1-(1-phenylethyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
CID 119041845
N-[1-[1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]-2-propan-2-yloxyethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130188195
3-[1-[(3R)-3-aminobutanoyl]piperidin-4-yl]-1-(5-cyclopropyl-1,2-oxazol-3-yl)butan-1-one
CID 158638459
N-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]butanamide
CID 145039927
N-[[1-[(2S)-2-aminopropanoyl]-4-methylpiperidin-4-yl]methyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130188190
N-(1-benzylsulfonylpiperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 122140778
[4-[4-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]piperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
CID 118948589
N-[(3S)-1-(4-aminocyclohexanecarbonyl)pyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130386473
N-[1-(3-aminopropylsulfanyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145040477

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 146426801) is N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is Cc1cc(C[C@@H](CNC(=O)C[C@@H](C)N)C(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)ccc1O.
What is the InChIKey of N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is WVZZYZZTCWGOHU-XLIONFOSSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-16-11-18(3-6-23(16)33)13-20(15-29-25(34)12-17(2)28)27(36)32-9-7-21(8-10-32)30-26(35)22-14-24(37-31-22)19-4-5-19/h3,6,11,14,17,19-21,33H,4-5,7-10,12-13,15,28H2,1-2H3,(H,29,34)(H,30,35)/t17-,20+/m1/s1.
What are the key properties of N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-[[[(3R)-3-aminobutanoyl]amino]methyl]-3-(4-hydroxy-3-methylphenyl)propanoyl]piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146426801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).