(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

C27H43F2N5O8 — CID 11444828

IUPAC(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC(=O)O)C2(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C27H43F2N5O8/c1-12(2)18(24(40)41)32-25(42)33-20(26(3,4)5)23(39)34-11-13-17(27(13,6)7)19(34)22(38)31-14(10-15(28)29)21(37)30-9-8-16(35)36/h12-15,17-20H,8-11H2,1-7H3,(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H2,32,33,42)/t13-,14-,17-,18-,19-,20+/m0/s1
InChIKeyLHTABQNAKBYOPG-XALOUDCRSA-N
MW603.66 g/mol
LogP1.02
Rot. Bonds13

About (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 11444828) has the molecular formula C27H43F2N5O8 and a molecular weight of 603.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
PubChem CID11444828
Molecular FormulaC27H43F2N5O8
Molecular Weight603.66 g/mol
Exact Mass603.31
IUPAC Name(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC(=O)O)C2(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C27H43F2N5O8/c1-12(2)18(24(40)41)32-25(42)33-20(26(3,4)5)23(39)34-11-13-17(27(13,6)7)19(34)22(38)31-14(10-15(28)29)21(37)30-9-8-16(35)36/h12-15,17-20H,8-11H2,1-7H3,(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H2,32,33,42)/t13-,14-,17-,18-,19-,20+/m0/s1
InChIKeyLHTABQNAKBYOPG-XALOUDCRSA-N
XLogP1.02
TPSA194.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid (CID 11444828) is (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC(=O)O)C2(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is LHTABQNAKBYOPG-XALOUDCRSA-N. The full InChI is InChI=1S/C27H43F2N5O8/c1-12(2)18(24(40)41)32-25(42)33-20(26(3,4)5)23(39)34-11-13-17(27(13,6)7)19(34)22(38)31-14(10-15(28)29)21(37)30-9-8-16(35)36/h12-15,17-20H,8-11H2,1-7H3,(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H2,32,33,42)/t13-,14-,17-,18-,19-,20+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 603.66 g/mol, XLogP of 1.02, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-(2-carboxyethylamino)-4,4-difluoro-1-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11444828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).