5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

C27H27F4N5O6 — CID 118475978

IUPAC5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(C(=O)NCC(N)=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F4N5O6/c1-12(32)23-22(25(39)35-21(24(38)34-10-20(33)37)16-6-5-15(28)9-17(16)29)36-26(42-23)14-4-7-18(41-27(30)31)19(8-14)40-11-13-2-3-13/h4-9,12-13,21,27H,2-3,10-11,32H2,1H3,(H2,33,37)(H,34,38)(H,35,39)/t12-,21?/m0/s1
InChIKeyAKMULWCOWICWCE-SXWUCCAISA-N
MW593.53 g/mol
LogP3.10
Rot. Bonds13

About 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 118475978) has the molecular formula C27H27F4N5O6 and a molecular weight of 593.53 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID118475978
Molecular FormulaC27H27F4N5O6
Molecular Weight593.53 g/mol
Exact Mass593.19
IUPAC Name5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide
SMILESC[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(C(=O)NCC(N)=O)c1ccc(F)cc1F
InChIInChI=1S/C27H27F4N5O6/c1-12(32)23-22(25(39)35-21(24(38)34-10-20(33)37)16-6-5-15(28)9-17(16)29)36-26(42-23)14-4-7-18(41-27(30)31)19(8-14)40-11-13-2-3-13/h4-9,12-13,21,27H,2-3,10-11,32H2,1H3,(H2,33,37)(H,34,38)(H,35,39)/t12-,21?/m0/s1
InChIKeyAKMULWCOWICWCE-SXWUCCAISA-N
XLogP3.10
TPSA171.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide (CID 118475978) is 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is C[C@H](N)c1oc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NC(C(=O)NCC(N)=O)c1ccc(F)cc1F.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AKMULWCOWICWCE-SXWUCCAISA-N. The full InChI is InChI=1S/C27H27F4N5O6/c1-12(32)23-22(25(39)35-21(24(38)34-10-20(33)37)16-6-5-15(28)9-17(16)29)36-26(42-23)14-4-7-18(41-27(30)31)19(8-14)40-11-13-2-3-13/h4-9,12-13,21,27H,2-3,10-11,32H2,1H3,(H2,33,37)(H,34,38)(H,35,39)/t12-,21?/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 593.53 g/mol, XLogP of 3.10, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-[2-[(2-amino-2-oxoethyl)amino]-1-(2,4-difluorophenyl)-2-oxoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118475978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).