N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C21H26N4O4S — CID 34632388

IUPACN-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)no1
InChIInChI=1S/C21H26N4O4S/c1-12-10-18(25-29-12)24-20(27)14(3)30-11-19(26)22-13(2)15-6-8-17(9-7-15)23-21(28)16-4-5-16/h6-10,13-14,16H,4-5,11H2,1-3H3,(H,22,26)(H,23,28)(H,24,25,27)/t13-,14+/m0/s1
InChIKeyMZAPQWLDJDLEOO-UONOGXRCSA-N
MW430.53 g/mol
LogP3.27
Rot. Bonds9

About N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 34632388) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID34632388
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)no1
InChIInChI=1S/C21H26N4O4S/c1-12-10-18(25-29-12)24-20(27)14(3)30-11-19(26)22-13(2)15-6-8-17(9-7-15)23-21(28)16-4-5-16/h6-10,13-14,16H,4-5,11H2,1-3H3,(H,22,26)(H,23,28)(H,24,25,27)/t13-,14+/m0/s1
InChIKeyMZAPQWLDJDLEOO-UONOGXRCSA-N
XLogP3.27
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[2-[1-(3-acetamidophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 34632388) is N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is Cc1cc(NC(=O)[C@@H](C)SCC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)no1.
What is the InChIKey of N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is MZAPQWLDJDLEOO-UONOGXRCSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-12-10-18(25-29-12)24-20(27)14(3)30-11-19(26)22-13(2)15-6-8-17(9-7-15)23-21(28)16-4-5-16/h6-10,13-14,16H,4-5,11H2,1-3H3,(H,22,26)(H,23,28)(H,24,25,27)/t13-,14+/m0/s1.
What are the key properties of N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 430.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-[[2-[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 34632388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).